GENERAL INFO

Title: 000009151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8257
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: -1012.87332131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4665 -0.7417 -0.0001 0.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8326 -92.7683 -113.7386 -3.1727 0.0004 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1012.87326009 Eh
Zero-point correction 0.204626 Eh
Thermal correction to Energy 0.216761 Eh
Thermal correction to Enthalpy 0.217705 Eh
Thermal correction to Gibbs Free Energy 0.165553 Eh
Sum of electronic and zero-point Energies -1012.668634 Eh
Sum of electronic and thermal Energies -1012.656499 Eh
Sum of electronic and thermal Enthalpies -1012.655555 Eh
Sum of electronic and thermal Free Energies -1012.707707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5191 -0.7062 0.0001 0.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1726 -92.0825 -113.7389 3.3226 0.0004 0.0007

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