GENERAL INFO

Title: 000096578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -647.157468369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9347 1.3449 -0.0008 3.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0171 -67.8520 -92.3670 -13.5618 -0.0040 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -647.157456208 Eh
Zero-point correction 0.192454 Eh
Thermal correction to Energy 0.204453 Eh
Thermal correction to Enthalpy 0.205397 Eh
Thermal correction to Gibbs Free Energy 0.153358 Eh
Sum of electronic and zero-point Energies -646.965002 Eh
Sum of electronic and thermal Energies -646.953003 Eh
Sum of electronic and thermal Enthalpies -646.952059 Eh
Sum of electronic and thermal Free Energies -647.004098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9918 1.2125 0.0008 3.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4031 -69.0665 -92.3671 14.3378 -0.0048 -0.0004

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