GENERAL INFO

Title: 000138030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 Cl 1 N 2 P 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: -1467.88309205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 4.9458 0.6011 4.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8106 -84.1882 -84.4040 0.0761 -0.4652 0.3825

JOB |

Energies

Energy Value Units
SCF Done: -1467.88294406 Eh
Zero-point correction 0.166283 Eh
Thermal correction to Energy 0.179894 Eh
Thermal correction to Enthalpy 0.180838 Eh
Thermal correction to Gibbs Free Energy 0.125762 Eh
Sum of electronic and zero-point Energies -1467.716662 Eh
Sum of electronic and thermal Energies -1467.703050 Eh
Sum of electronic and thermal Enthalpies -1467.702106 Eh
Sum of electronic and thermal Free Energies -1467.757183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4742 -3.9800 -2.9860 4.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9757 -82.3087 -82.5447 1.1196 -1.4451 1.9256

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