GENERAL INFO

Title: 000165020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1 S 2
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: -1106.59659869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9313 -0.2736 0.0044 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4134 -72.2982 -72.7827 0.4679 -5.3729 1.9290

JOB |

Energies

Energy Value Units
SCF Done: -1106.59658418 Eh
Zero-point correction 0.168204 Eh
Thermal correction to Energy 0.180032 Eh
Thermal correction to Enthalpy 0.180976 Eh
Thermal correction to Gibbs Free Energy 0.128746 Eh
Sum of electronic and zero-point Energies -1106.428380 Eh
Sum of electronic and thermal Energies -1106.416552 Eh
Sum of electronic and thermal Enthalpies -1106.415608 Eh
Sum of electronic and thermal Free Energies -1106.467838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9368 -0.1705 -0.1663 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4678 -74.4737 -70.7610 4.5116 -2.8611 -0.2138

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