GENERAL INFO

Title: 000015877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11119
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: -595.417810713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 -0.3577 -1.7370 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6241 -46.8761 -47.4368 1.8807 -2.8501 -1.7520

JOB |

Energies

Energy Value Units
SCF Done: -595.417832804 Eh
Zero-point correction 0.156647 Eh
Thermal correction to Energy 0.165499 Eh
Thermal correction to Enthalpy 0.166443 Eh
Thermal correction to Gibbs Free Energy 0.122670 Eh
Sum of electronic and zero-point Energies -595.261186 Eh
Sum of electronic and thermal Energies -595.252334 Eh
Sum of electronic and thermal Enthalpies -595.251390 Eh
Sum of electronic and thermal Free Energies -595.295163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 0.3529 1.6787 1.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8030 -48.0007 -46.5671 -1.3052 2.9625 -0.5427

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