GENERAL INFO

Title: 000138679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71902
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: -595.426640127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 1.8009 0.0018 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0920 -49.3065 -47.8511 1.8522 0.0045 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -595.426596338 Eh
Zero-point correction 0.157315 Eh
Thermal correction to Energy 0.166396 Eh
Thermal correction to Enthalpy 0.167340 Eh
Thermal correction to Gibbs Free Energy 0.124280 Eh
Sum of electronic and zero-point Energies -595.269282 Eh
Sum of electronic and thermal Energies -595.260200 Eh
Sum of electronic and thermal Enthalpies -595.259256 Eh
Sum of electronic and thermal Free Energies -595.302316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 1.7489 -0.0001 1.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4425 -48.5184 -47.8505 2.2173 0.0001 -0.0002

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