GENERAL INFO

Title: 000028485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 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: -1221.67404572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.1918 -0.0104 3.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7265 -94.7075 -95.9083 -0.0157 5.9229 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1221.67403788 Eh
Zero-point correction 0.275428 Eh
Thermal correction to Energy 0.292940 Eh
Thermal correction to Enthalpy 0.293884 Eh
Thermal correction to Gibbs Free Energy 0.227215 Eh
Sum of electronic and zero-point Energies -1221.398610 Eh
Sum of electronic and thermal Energies -1221.381098 Eh
Sum of electronic and thermal Enthalpies -1221.380154 Eh
Sum of electronic and thermal Free Energies -1221.446823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.1919 0.0004 3.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5356 -93.4487 -96.0999 0.0061 -5.5834 0.0090

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