GENERAL INFO

Title: 000150052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 4 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: -3190.36375867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3199 -0.3299 -2.8026 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2170 -155.7747 -151.3141 -2.0119 0.7976 10.7280

JOB |

Energies

Energy Value Units
SCF Done: -3190.36372383 Eh
Zero-point correction 0.171073 Eh
Thermal correction to Energy 0.194005 Eh
Thermal correction to Enthalpy 0.194949 Eh
Thermal correction to Gibbs Free Energy 0.113840 Eh
Sum of electronic and zero-point Energies -3190.192651 Eh
Sum of electronic and thermal Energies -3190.169719 Eh
Sum of electronic and thermal Enthalpies -3190.168775 Eh
Sum of electronic and thermal Free Energies -3190.249884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 -0.1712 -3.0474 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6621 -158.5971 -147.1368 -5.4086 2.3719 8.8171

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