GENERAL INFO

Title: 000148340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -522.821754969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7716 -1.3146 0.0650 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
7.3868 -29.0988 -52.4638 -4.6379 0.2832 0.1935

JOB |

Energies

Energy Value Units
SCF Done: -522.821764185 Eh
Zero-point correction 0.088817 Eh
Thermal correction to Energy 0.098677 Eh
Thermal correction to Enthalpy 0.099622 Eh
Thermal correction to Gibbs Free Energy 0.052609 Eh
Sum of electronic and zero-point Energies -522.732947 Eh
Sum of electronic and thermal Energies -522.723087 Eh
Sum of electronic and thermal Enthalpies -522.722143 Eh
Sum of electronic and thermal Free Energies -522.769155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4392 -1.4416 -0.0014 3.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
6.7250 -28.6458 -52.4683 5.8830 -0.0120 -0.0132

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