GENERAL INFO

Title: 000115021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.526465813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5909 -0.7228 -0.0001 1.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6173 -27.2433 -51.3406 2.6109 0.0014 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -415.526445129 Eh
Zero-point correction 0.100848 Eh
Thermal correction to Energy 0.108199 Eh
Thermal correction to Enthalpy 0.109143 Eh
Thermal correction to Gibbs Free Energy 0.069050 Eh
Sum of electronic and zero-point Energies -415.425597 Eh
Sum of electronic and thermal Energies -415.418246 Eh
Sum of electronic and thermal Enthalpies -415.417302 Eh
Sum of electronic and thermal Free Energies -415.457395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4038 0.5635 0.0001 1.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1253 -26.8949 -51.3408 -2.0606 -0.0013 0.0009

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