GENERAL INFO

Title: 000208530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 1 O 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: -1429.12389429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1830 -0.6809 0.1553 2.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6486 -70.9535 -63.0215 -3.1286 -0.9302 -3.2240

JOB |

Energies

Energy Value Units
SCF Done: -1429.12389856 Eh
Zero-point correction 0.086490 Eh
Thermal correction to Energy 0.095498 Eh
Thermal correction to Enthalpy 0.096442 Eh
Thermal correction to Gibbs Free Energy 0.051341 Eh
Sum of electronic and zero-point Energies -1429.037409 Eh
Sum of electronic and thermal Energies -1429.028401 Eh
Sum of electronic and thermal Enthalpies -1429.027457 Eh
Sum of electronic and thermal Free Energies -1429.072558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1556 -0.7785 0.0102 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9716 -71.2802 -61.9460 -4.2739 0.0322 0.0128

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