GENERAL INFO

Title: 000017519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 3 O 3 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: -2692.96409188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0226 -0.1700 0.3741 3.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5066 -123.9034 -143.6468 6.2268 0.7170 1.3116

JOB |

Energies

Energy Value Units
SCF Done: -2692.96396257 Eh
Zero-point correction 0.176834 Eh
Thermal correction to Energy 0.197306 Eh
Thermal correction to Enthalpy 0.198250 Eh
Thermal correction to Gibbs Free Energy 0.122307 Eh
Sum of electronic and zero-point Energies -2692.787129 Eh
Sum of electronic and thermal Energies -2692.766656 Eh
Sum of electronic and thermal Enthalpies -2692.765712 Eh
Sum of electronic and thermal Free Energies -2692.841655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0039 0.3041 -0.4314 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2787 -122.0933 -143.6040 -5.9620 0.7329 0.7691

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