GENERAL INFO

Title: 000070823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46738
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: -647.131264373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4174 -2.7996 -0.1076 7.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6066 -80.2657 -92.7318 4.3501 0.2925 0.5428

JOB |

Energies

Energy Value Units
SCF Done: -647.131269098 Eh
Zero-point correction 0.190977 Eh
Thermal correction to Energy 0.203413 Eh
Thermal correction to Enthalpy 0.204357 Eh
Thermal correction to Gibbs Free Energy 0.149947 Eh
Sum of electronic and zero-point Energies -646.940292 Eh
Sum of electronic and thermal Energies -646.927856 Eh
Sum of electronic and thermal Enthalpies -646.926912 Eh
Sum of electronic and thermal Free Energies -646.981322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4334 2.7649 0.0158 7.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4424 -80.1836 -92.7564 4.2142 0.0556 0.0059

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