GENERAL INFO

Title: 000073890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 1 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: -1182.33766084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7958 -0.7416 0.0000 1.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7747 -116.0157 -136.2173 -0.3356 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1182.33764569 Eh
Zero-point correction 0.238720 Eh
Thermal correction to Energy 0.253379 Eh
Thermal correction to Enthalpy 0.254323 Eh
Thermal correction to Gibbs Free Energy 0.196928 Eh
Sum of electronic and zero-point Energies -1182.098926 Eh
Sum of electronic and thermal Energies -1182.084267 Eh
Sum of electronic and thermal Enthalpies -1182.083323 Eh
Sum of electronic and thermal Free Energies -1182.140718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7735 -0.7649 0.0000 1.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5937 -116.1911 -136.2174 0.8469 -0.0001 0.0002

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