GENERAL INFO

Title: 000118710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 3 O 2 P 1 S 2
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: -3094.31369160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0154 3.6828 0.3123 4.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1098 -163.9776 -149.5458 7.2557 -1.0070 4.7431

JOB |

Energies

Energy Value Units
SCF Done: -3094.31353423 Eh
Zero-point correction 0.229664 Eh
Thermal correction to Energy 0.252844 Eh
Thermal correction to Enthalpy 0.253788 Eh
Thermal correction to Gibbs Free Energy 0.172024 Eh
Sum of electronic and zero-point Energies -3094.083870 Eh
Sum of electronic and thermal Energies -3094.060690 Eh
Sum of electronic and thermal Enthalpies -3094.059746 Eh
Sum of electronic and thermal Free Energies -3094.141511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6427 -3.4931 1.6833 4.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2219 -162.2921 -148.2173 8.9520 -1.7575 0.9624

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