GENERAL INFO

Title: 000005446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -788.082609797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4074 -0.9655 -0.1162 3.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2313 -74.2789 -73.6703 2.1017 0.8954 -0.1884

JOB |

Energies

Energy Value Units
SCF Done: -788.082553187 Eh
Zero-point correction 0.234192 Eh
Thermal correction to Energy 0.245523 Eh
Thermal correction to Enthalpy 0.246467 Eh
Thermal correction to Gibbs Free Energy 0.198276 Eh
Sum of electronic and zero-point Energies -787.848362 Eh
Sum of electronic and thermal Energies -787.837030 Eh
Sum of electronic and thermal Enthalpies -787.836086 Eh
Sum of electronic and thermal Free Energies -787.884277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4825 0.6561 -0.0190 3.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0594 -73.9221 -73.6327 0.7737 -0.6044 0.0649

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