GENERAL INFO

Title: 000136787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69308
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: -708.639195612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6538 -0.7150 0.8466 1.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1141 -58.3613 -60.4136 -3.8083 3.5308 2.1773

JOB |

Energies

Energy Value Units
SCF Done: -708.639194226 Eh
Zero-point correction 0.166457 Eh
Thermal correction to Energy 0.176613 Eh
Thermal correction to Enthalpy 0.177557 Eh
Thermal correction to Gibbs Free Energy 0.131688 Eh
Sum of electronic and zero-point Energies -708.472737 Eh
Sum of electronic and thermal Energies -708.462582 Eh
Sum of electronic and thermal Enthalpies -708.461637 Eh
Sum of electronic and thermal Free Energies -708.507506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 -1.1595 0.0274 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2848 -62.5659 -57.1543 4.1883 -0.0414 -0.0029

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