GENERAL INFO

Title: 000006942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 1
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: -455.724973872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 1.5478 -0.4727 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6716 -46.7285 -62.1334 9.4329 -3.5998 -5.7606

JOB |

Energies

Energy Value Units
SCF Done: -455.724969101 Eh
Zero-point correction 0.142046 Eh
Thermal correction to Energy 0.150804 Eh
Thermal correction to Enthalpy 0.151748 Eh
Thermal correction to Gibbs Free Energy 0.107742 Eh
Sum of electronic and zero-point Energies -455.582923 Eh
Sum of electronic and thermal Energies -455.574165 Eh
Sum of electronic and thermal Enthalpies -455.573221 Eh
Sum of electronic and thermal Free Energies -455.617227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0685 -1.6207 0.1864 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2319 -44.5097 -64.1638 -9.8292 0.4295 -0.0869

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