GENERAL INFO

Title: 000015511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12380
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: -595.422362184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5703 -1.8200 0.4434 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5750 -50.0341 -47.7831 -1.2278 -1.4183 1.0507

JOB |

Energies

Energy Value Units
SCF Done: -595.422325026 Eh
Zero-point correction 0.155668 Eh
Thermal correction to Energy 0.164518 Eh
Thermal correction to Enthalpy 0.165463 Eh
Thermal correction to Gibbs Free Energy 0.123135 Eh
Sum of electronic and zero-point Energies -595.266657 Eh
Sum of electronic and thermal Energies -595.257807 Eh
Sum of electronic and thermal Enthalpies -595.256862 Eh
Sum of electronic and thermal Free Energies -595.299190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -1.9267 0.3391 1.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4760 -49.5424 -47.5944 0.0830 -1.6949 0.4623

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