GENERAL INFO

Title: 000143114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75861
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: -594.216998406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2207 1.8067 2.0197 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0223 -47.3916 -47.0128 -0.1732 1.0935 -2.5105

JOB |

Energies

Energy Value Units
SCF Done: -594.217002507 Eh
Zero-point correction 0.136425 Eh
Thermal correction to Energy 0.144261 Eh
Thermal correction to Enthalpy 0.145205 Eh
Thermal correction to Gibbs Free Energy 0.105105 Eh
Sum of electronic and zero-point Energies -594.080578 Eh
Sum of electronic and thermal Energies -594.072742 Eh
Sum of electronic and thermal Enthalpies -594.071797 Eh
Sum of electronic and thermal Free Energies -594.111897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4197 -2.4758 1.0410 2.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1194 -48.1987 -44.8908 0.5723 -1.1268 0.9191

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