GENERAL INFO

Title: 000165184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 S 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: -1046.09411149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2939 -1.7031 -0.1483 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3703 -99.1847 -112.2926 2.7792 0.3557 0.9422

JOB |

Energies

Energy Value Units
SCF Done: -1046.09409477 Eh
Zero-point correction 0.200784 Eh
Thermal correction to Energy 0.214235 Eh
Thermal correction to Enthalpy 0.215179 Eh
Thermal correction to Gibbs Free Energy 0.158657 Eh
Sum of electronic and zero-point Energies -1045.893311 Eh
Sum of electronic and thermal Energies -1045.879860 Eh
Sum of electronic and thermal Enthalpies -1045.878916 Eh
Sum of electronic and thermal Free Energies -1045.935438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2651 -1.7478 0.0051 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5459 -98.5417 -112.3566 -2.1199 -0.0106 0.0676

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