GENERAL INFO

Title: 000030399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -716.369509591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9192 -4.8494 0.7122 6.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5495 -87.8584 -89.9582 -2.3448 0.1919 -0.0539

JOB |

Energies

Energy Value Units
SCF Done: -716.369493144 Eh
Zero-point correction 0.168969 Eh
Thermal correction to Energy 0.181051 Eh
Thermal correction to Enthalpy 0.181996 Eh
Thermal correction to Gibbs Free Energy 0.129619 Eh
Sum of electronic and zero-point Energies -716.200524 Eh
Sum of electronic and thermal Energies -716.188442 Eh
Sum of electronic and thermal Enthalpies -716.187498 Eh
Sum of electronic and thermal Free Energies -716.239874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9311 -4.8917 0.0109 6.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9053 -87.9197 -89.9307 -2.7348 0.0110 0.0783

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