GENERAL INFO

Title: 000025714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 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: -644.945030332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0159 3.4578 0.0011 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3914 -68.5227 -84.9628 -11.2232 -0.0037 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -644.945025235 Eh
Zero-point correction 0.163219 Eh
Thermal correction to Energy 0.173957 Eh
Thermal correction to Enthalpy 0.174902 Eh
Thermal correction to Gibbs Free Energy 0.126657 Eh
Sum of electronic and zero-point Energies -644.781806 Eh
Sum of electronic and thermal Energies -644.771068 Eh
Sum of electronic and thermal Enthalpies -644.770124 Eh
Sum of electronic and thermal Free Energies -644.818368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0015 3.4744 0.0011 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4786 -68.6862 -84.9627 -10.9814 -0.0032 0.0017

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