GENERAL INFO

Title: 000192762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2 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: -1237.04405302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 -2.8223 1.5660 3.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7239 -84.5290 -84.5768 -1.9046 -7.7788 -0.2405

JOB |

Energies

Energy Value Units
SCF Done: -1237.04405048 Eh
Zero-point correction 0.190440 Eh
Thermal correction to Energy 0.205363 Eh
Thermal correction to Enthalpy 0.206307 Eh
Thermal correction to Gibbs Free Energy 0.145267 Eh
Sum of electronic and zero-point Energies -1236.853611 Eh
Sum of electronic and thermal Energies -1236.838688 Eh
Sum of electronic and thermal Enthalpies -1236.837744 Eh
Sum of electronic and thermal Free Energies -1236.898784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 3.2004 0.2589 3.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0296 -83.5444 -85.0424 2.2732 7.8158 -0.1951

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