GENERAL INFO

Title: 000080795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2 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: -823.017297183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4838 -2.9289 0.0252 3.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1172 -71.5625 -68.7328 -13.6391 0.0844 0.0491

JOB |

Energies

Energy Value Units
SCF Done: -823.017301742 Eh
Zero-point correction 0.198070 Eh
Thermal correction to Energy 0.211356 Eh
Thermal correction to Enthalpy 0.212301 Eh
Thermal correction to Gibbs Free Energy 0.155817 Eh
Sum of electronic and zero-point Energies -822.819232 Eh
Sum of electronic and thermal Energies -822.805945 Eh
Sum of electronic and thermal Enthalpies -822.805001 Eh
Sum of electronic and thermal Free Energies -822.861485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 -2.9653 0.0057 3.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7065 -72.0986 -68.7324 -12.4614 0.0091 0.0025

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