GENERAL INFO

Title: 000093062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -595.424539245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 1.0908 1.4204 1.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3247 -47.9028 -48.0852 -1.1341 1.9881 -0.7283

JOB |

Energies

Energy Value Units
SCF Done: -595.424543338 Eh
Zero-point correction 0.158046 Eh
Thermal correction to Energy 0.167165 Eh
Thermal correction to Enthalpy 0.168109 Eh
Thermal correction to Gibbs Free Energy 0.123989 Eh
Sum of electronic and zero-point Energies -595.266497 Eh
Sum of electronic and thermal Energies -595.257379 Eh
Sum of electronic and thermal Enthalpies -595.256434 Eh
Sum of electronic and thermal Free Energies -595.300554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0514 1.1241 1.4102 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2908 -47.9720 -47.6471 -0.7570 1.9874 -0.3277

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