GENERAL INFO

Title: 000087762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 1 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: -670.555448160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 -3.5929 -0.0020 3.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7816 -53.3143 -52.8635 -5.1587 -0.0305 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -670.555452821 Eh
Zero-point correction 0.163067 Eh
Thermal correction to Energy 0.173273 Eh
Thermal correction to Enthalpy 0.174218 Eh
Thermal correction to Gibbs Free Energy 0.126288 Eh
Sum of electronic and zero-point Energies -670.392386 Eh
Sum of electronic and thermal Energies -670.382179 Eh
Sum of electronic and thermal Enthalpies -670.381235 Eh
Sum of electronic and thermal Free Energies -670.429165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0933 3.5918 0.0052 3.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5699 -53.1103 -52.8636 5.5741 0.0332 -0.0020

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