GENERAL INFO

Title: 000129965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -777.504100559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 -0.2557 -0.5887 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0126 -90.9012 -102.1215 10.8912 -3.7665 7.5074

JOB |

Energies

Energy Value Units
SCF Done: -777.504067005 Eh
Zero-point correction 0.209107 Eh
Thermal correction to Energy 0.224434 Eh
Thermal correction to Enthalpy 0.225378 Eh
Thermal correction to Gibbs Free Energy 0.163168 Eh
Sum of electronic and zero-point Energies -777.294960 Eh
Sum of electronic and thermal Energies -777.279633 Eh
Sum of electronic and thermal Enthalpies -777.278689 Eh
Sum of electronic and thermal Free Energies -777.340899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 0.0834 -0.7239 1.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9057 -95.6394 -97.6052 11.0275 1.5453 -9.9935

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