GENERAL INFO

Title: 000020995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -748.824597391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3244 -0.5317 -0.7811 0.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7128 -67.1019 -68.5494 -4.0357 2.6526 1.0467

JOB |

Energies

Energy Value Units
SCF Done: -748.824539418 Eh
Zero-point correction 0.204330 Eh
Thermal correction to Energy 0.215746 Eh
Thermal correction to Enthalpy 0.216691 Eh
Thermal correction to Gibbs Free Energy 0.163806 Eh
Sum of electronic and zero-point Energies -748.620209 Eh
Sum of electronic and thermal Energies -748.608793 Eh
Sum of electronic and thermal Enthalpies -748.607849 Eh
Sum of electronic and thermal Free Energies -748.660733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3129 0.8157 0.4845 0.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6074 -66.3113 -69.1810 2.5229 -4.1124 0.2484

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