GENERAL INFO

Title: 000077416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 O 2 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: -2349.92989897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1899 -0.2235 1.6204 2.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6460 -126.6444 -143.4980 1.7510 5.3492 -8.1574

JOB |

Energies

Energy Value Units
SCF Done: -2349.92981069 Eh
Zero-point correction 0.234690 Eh
Thermal correction to Energy 0.255659 Eh
Thermal correction to Enthalpy 0.256604 Eh
Thermal correction to Gibbs Free Energy 0.180003 Eh
Sum of electronic and zero-point Energies -2349.695121 Eh
Sum of electronic and thermal Energies -2349.674151 Eh
Sum of electronic and thermal Enthalpies -2349.673207 Eh
Sum of electronic and thermal Free Energies -2349.749807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4966 0.5565 -0.9667 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5623 -126.0826 -146.7161 6.0182 -5.0953 6.0307

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