GENERAL INFO

Title: 000216912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2OS
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: -1121.17352306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0412 -2.6415 -0.2760 3.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2753 -105.3437 -117.9192 -10.9089 -1.0241 0.9490

JOB |

Energies

Energy Value Units
SCF Done: -1121.17355643 Eh
Zero-point correction 0.202585 Eh
Thermal correction to Energy 0.217457 Eh
Thermal correction to Enthalpy 0.218401 Eh
Thermal correction to Gibbs Free Energy 0.158280 Eh
Sum of electronic and zero-point Energies -1120.970972 Eh
Sum of electronic and thermal Energies -1120.956100 Eh
Sum of electronic and thermal Enthalpies -1120.955156 Eh
Sum of electronic and thermal Free Energies -1121.015276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0808 2.6249 0.0097 3.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1447 -104.4353 -117.9833 -10.2779 0.0294 -0.0163

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