GENERAL INFO

Title: 000013721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 O 2 P 1 S 3
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: -2495.02753612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 -1.2034 1.7291 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7917 -133.7531 -132.3053 -10.0115 2.3457 0.6240

JOB |

Energies

Energy Value Units
SCF Done: -2495.02743228 Eh
Zero-point correction 0.194467 Eh
Thermal correction to Energy 0.214867 Eh
Thermal correction to Enthalpy 0.215812 Eh
Thermal correction to Gibbs Free Energy 0.140096 Eh
Sum of electronic and zero-point Energies -2494.832965 Eh
Sum of electronic and thermal Energies -2494.812565 Eh
Sum of electronic and thermal Enthalpies -2494.811621 Eh
Sum of electronic and thermal Free Energies -2494.887336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1252 1.4878 1.4872 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5133 -137.0872 -131.6246 -8.6245 -0.5325 1.3374

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