GENERAL INFO

Title: 000138337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -594.235140441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0904 1.3858 -0.1435 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0461 -44.4334 -45.7831 4.1314 -0.0020 -0.1665

JOB |

Energies

Energy Value Units
SCF Done: -594.235105812 Eh
Zero-point correction 0.139243 Eh
Thermal correction to Energy 0.145991 Eh
Thermal correction to Enthalpy 0.146935 Eh
Thermal correction to Gibbs Free Energy 0.108539 Eh
Sum of electronic and zero-point Energies -594.095863 Eh
Sum of electronic and thermal Energies -594.089115 Eh
Sum of electronic and thermal Enthalpies -594.088171 Eh
Sum of electronic and thermal Free Energies -594.126567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2510 1.1060 -0.1487 2.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9903 -43.2530 -45.7828 2.9493 0.0774 -0.1398

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