GENERAL INFO

Title: 000061245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 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: -1278.84297997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7923 3.8123 -0.0004 4.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1154 -55.5654 -49.4177 2.8976 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1278.84295463 Eh
Zero-point correction 0.078439 Eh
Thermal correction to Energy 0.086406 Eh
Thermal correction to Enthalpy 0.087350 Eh
Thermal correction to Gibbs Free Energy 0.045551 Eh
Sum of electronic and zero-point Energies -1278.764516 Eh
Sum of electronic and thermal Energies -1278.756549 Eh
Sum of electronic and thermal Enthalpies -1278.755605 Eh
Sum of electronic and thermal Free Energies -1278.797403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5284 4.6962 0.0004 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7515 -52.0581 -49.4176 0.0186 -0.0001 -0.0002

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