GENERAL INFO

Title: 000057913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -708.593378503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4107 -0.1442 1.2436 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6243 -60.5851 -55.7519 4.3859 -0.6179 -0.3004

JOB |

Energies

Energy Value Units
SCF Done: -708.593377232 Eh
Zero-point correction 0.167366 Eh
Thermal correction to Energy 0.178422 Eh
Thermal correction to Enthalpy 0.179366 Eh
Thermal correction to Gibbs Free Energy 0.130208 Eh
Sum of electronic and zero-point Energies -708.426012 Eh
Sum of electronic and thermal Energies -708.414955 Eh
Sum of electronic and thermal Enthalpies -708.414011 Eh
Sum of electronic and thermal Free Energies -708.463169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3097 0.5396 1.3255 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3436 -61.7981 -55.8079 1.9295 0.3546 -0.0130

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