GENERAL INFO

Title: 000160441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -1012.86444239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7328 -0.0650 -0.1093 0.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7032 -88.0882 -112.9748 -0.3210 -0.4568 0.2484

JOB |

Energies

Energy Value Units
SCF Done: -1012.86446290 Eh
Zero-point correction 0.204653 Eh
Thermal correction to Energy 0.216630 Eh
Thermal correction to Enthalpy 0.217574 Eh
Thermal correction to Gibbs Free Energy 0.166431 Eh
Sum of electronic and zero-point Energies -1012.659810 Eh
Sum of electronic and thermal Energies -1012.647833 Eh
Sum of electronic and thermal Enthalpies -1012.646889 Eh
Sum of electronic and thermal Free Energies -1012.698031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7277 -0.1106 -0.1074 0.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2933 -88.0916 -112.9778 0.1693 -0.4369 0.2358

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