GENERAL INFO

Title: 000079899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 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: -2175.56950060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 -0.1141 2.4213 2.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8593 -107.7052 -143.0919 1.3840 5.1509 -0.2336

JOB |

Energies

Energy Value Units
SCF Done: -2175.56944984 Eh
Zero-point correction 0.249667 Eh
Thermal correction to Energy 0.270193 Eh
Thermal correction to Enthalpy 0.271138 Eh
Thermal correction to Gibbs Free Energy 0.195408 Eh
Sum of electronic and zero-point Energies -2175.319783 Eh
Sum of electronic and thermal Energies -2175.299256 Eh
Sum of electronic and thermal Enthalpies -2175.298312 Eh
Sum of electronic and thermal Free Energies -2175.374042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0825 -0.1229 -2.4265 2.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3651 -107.6688 -141.6257 0.7392 4.5517 -0.1890

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