Program:	TURBOMOLE 6.4
Formula:	C 8 H 12 N 8 O 2
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO

Symmetry

Symmetry group of the molecule	d2h
Symmetry operators:
	c2(z)
	c2(x)
	mirror plane sigma(xy)

Charge	0
Multiplicity	3

JOB |

Population analysis

MULLIKEN charges from total density

Unpaired electrons from D(alpha)-D(beta)

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.000000	0.000000	0.000000
y	0.000000	0.000000	0.000000
z	0.000000	0.000000	0.000000
μ [Debye]			0.0000

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1115.083354	-1181.868272	-66.784918
yy	22.508857	-97.671286	-75.162429
zz	4156.429706	-4244.841423	-88.411717
xy	0.000000	0.000000	0.000000
xz	0.000000	0.000000	0.000000
yz	0.000000	0.000000	0.000000


1/3 trace	-76.786354
Anisotropy	18.887096

Orbitals specifications

Serial	1	2	3	4	5	6	7	8
Label	ag	b1g	b2g	b3g	au	b1u	b2u	b3u
Occupied orbitals alpha	16	3	11	4	3	15	4	11
Occupied orbitals beta	16	2	11	4	2	15	4	11
Secondary orbitals alpha	100	43	84	54	43	101	54	84
Secondary orbitals beta	100	44	84	54	44	101	54	84
Number of basis functions	116	46	95	58	46	116	58	95

Final results


Total energy pbe0	-899.7644613208	Eh
Multiplicity (from alpha-beta)	3
<S^2>	2.040	(expected value: 2.000)