GENERAL INFO

Title: 000135570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68832
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: -647.206647331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6786 1.6827 -0.0012 4.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9875 -65.2669 -92.0925 -12.1876 -0.0294 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -647.206637186 Eh
Zero-point correction 0.194127 Eh
Thermal correction to Energy 0.205780 Eh
Thermal correction to Enthalpy 0.206724 Eh
Thermal correction to Gibbs Free Energy 0.156769 Eh
Sum of electronic and zero-point Energies -647.012510 Eh
Sum of electronic and thermal Energies -647.000857 Eh
Sum of electronic and thermal Enthalpies -646.999913 Eh
Sum of electronic and thermal Free Energies -647.049868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6479 1.7657 -0.0028 4.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0824 -65.8757 -92.0925 13.0655 -0.0424 0.0272

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