GENERAL INFO

Title: 000165248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1052.13583328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 -0.5896 -0.0107 0.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3995 -98.9695 -119.8115 -1.2433 0.1304 0.2934

JOB |

Energies

Energy Value Units
SCF Done: -1052.13583378 Eh
Zero-point correction 0.231673 Eh
Thermal correction to Energy 0.245595 Eh
Thermal correction to Enthalpy 0.246540 Eh
Thermal correction to Gibbs Free Energy 0.190901 Eh
Sum of electronic and zero-point Energies -1051.904161 Eh
Sum of electronic and thermal Energies -1051.890238 Eh
Sum of electronic and thermal Enthalpies -1051.889294 Eh
Sum of electronic and thermal Free Energies -1051.944933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4995 0.5962 0.0002 0.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3661 -98.8054 -119.8166 -1.0373 0.0001 -0.0011

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