GENERAL INFO

Title: 000140366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 2 O 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: -1774.09398578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7653 0.3374 -0.7601 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5996 -67.4523 -70.3830 0.5320 -0.4871 0.5376

JOB |

Energies

Energy Value Units
SCF Done: -1774.09396352 Eh
Zero-point correction 0.044535 Eh
Thermal correction to Energy 0.053872 Eh
Thermal correction to Enthalpy 0.054816 Eh
Thermal correction to Gibbs Free Energy 0.007425 Eh
Sum of electronic and zero-point Energies -1774.049428 Eh
Sum of electronic and thermal Energies -1774.040092 Eh
Sum of electronic and thermal Enthalpies -1774.039148 Eh
Sum of electronic and thermal Free Energies -1774.086539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7453 0.0010 -0.9176 3.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6930 -67.2618 -70.9510 0.8379 0.8268 -0.1867

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