GENERAL INFO

Title: 000074298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42275
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: -595.421397870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7401 0.2389 0.9094 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8925 -45.7331 -47.0767 1.7924 1.5725 1.1194

JOB |

Energies

Energy Value Units
SCF Done: -595.421416099 Eh
Zero-point correction 0.155870 Eh
Thermal correction to Energy 0.164520 Eh
Thermal correction to Enthalpy 0.165464 Eh
Thermal correction to Gibbs Free Energy 0.123587 Eh
Sum of electronic and zero-point Energies -595.265546 Eh
Sum of electronic and thermal Energies -595.256896 Eh
Sum of electronic and thermal Enthalpies -595.255952 Eh
Sum of electronic and thermal Free Energies -595.297829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6762 0.7603 -0.7245 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3697 -45.5232 -47.7017 -2.6545 0.3774 0.0077

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