GENERAL INFO

Title: 000075514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109380
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: -708.638160876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0265 -0.8516 -0.4289 0.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4168 -58.8520 -60.0536 -2.5704 0.6752 -2.9795

JOB |

Energies

Energy Value Units
SCF Done: -708.638134412 Eh
Zero-point correction 0.168176 Eh
Thermal correction to Energy 0.179084 Eh
Thermal correction to Enthalpy 0.180028 Eh
Thermal correction to Gibbs Free Energy 0.129920 Eh
Sum of electronic and zero-point Energies -708.469959 Eh
Sum of electronic and thermal Energies -708.459051 Eh
Sum of electronic and thermal Enthalpies -708.458106 Eh
Sum of electronic and thermal Free Energies -708.508214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 0.7898 0.5330 0.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1629 -62.6263 -56.8083 -0.8759 -2.1518 -1.1295

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