GENERAL INFO

Title: 000069574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -416.369571308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3893 -0.2822 0.3241 8.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1649 -45.1819 -55.3117 1.6312 0.1613 0.5918

JOB |

Energies

Energy Value Units
SCF Done: -416.369583490 Eh
Zero-point correction 0.111751 Eh
Thermal correction to Energy 0.119439 Eh
Thermal correction to Enthalpy 0.120383 Eh
Thermal correction to Gibbs Free Energy 0.079714 Eh
Sum of electronic and zero-point Energies -416.257833 Eh
Sum of electronic and thermal Energies -416.250144 Eh
Sum of electronic and thermal Enthalpies -416.249200 Eh
Sum of electronic and thermal Free Energies -416.289870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3922 -0.3620 -0.0025 8.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0589 -44.9634 -55.3451 -0.8567 0.0070 -0.0020

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