GENERAL INFO

Title: 000009198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8210
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: -1012.87901550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 -0.9043 0.0004 0.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5597 -92.7827 -113.7230 -0.1147 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1012.87901155 Eh
Zero-point correction 0.204690 Eh
Thermal correction to Energy 0.216739 Eh
Thermal correction to Enthalpy 0.217683 Eh
Thermal correction to Gibbs Free Energy 0.166427 Eh
Sum of electronic and zero-point Energies -1012.674321 Eh
Sum of electronic and thermal Energies -1012.662273 Eh
Sum of electronic and thermal Enthalpies -1012.661328 Eh
Sum of electronic and thermal Free Energies -1012.712585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 0.9046 0.0004 0.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5650 -92.5197 -113.7231 -0.1459 0.0004 0.0002

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