GENERAL INFO

Title: 000081681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 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: -2197.71615380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2201 0.2236 -1.3010 1.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3013 -119.6286 -131.0620 -1.4212 9.0237 1.5900

JOB |

Energies

Energy Value Units
SCF Done: -2197.71601349 Eh
Zero-point correction 0.210751 Eh
Thermal correction to Energy 0.229959 Eh
Thermal correction to Enthalpy 0.230903 Eh
Thermal correction to Gibbs Free Energy 0.158813 Eh
Sum of electronic and zero-point Energies -2197.505263 Eh
Sum of electronic and thermal Energies -2197.486055 Eh
Sum of electronic and thermal Enthalpies -2197.485111 Eh
Sum of electronic and thermal Free Energies -2197.557201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0894 0.8116 -1.1780 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4546 -118.3489 -130.3653 -5.6802 8.3783 1.7102

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