GENERAL INFO

Title: 000137040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 2 N 1 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: -1793.49360007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1238 -0.6855 -0.6246 5.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7336 -73.1041 -75.7184 -0.1198 0.0270 1.5151

JOB |

Energies

Energy Value Units
SCF Done: -1793.49362410 Eh
Zero-point correction 0.085854 Eh
Thermal correction to Energy 0.096617 Eh
Thermal correction to Enthalpy 0.097562 Eh
Thermal correction to Gibbs Free Energy 0.047500 Eh
Sum of electronic and zero-point Energies -1793.407770 Eh
Sum of electronic and thermal Energies -1793.397007 Eh
Sum of electronic and thermal Enthalpies -1793.396063 Eh
Sum of electronic and thermal Free Energies -1793.446124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7809 -2.0573 -0.1608 5.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8543 -71.2216 -76.3776 -2.4721 0.1340 0.3426

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