GENERAL INFO

Title: 000155644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 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: -1851.29601484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3332 -0.2046 3.0692 3.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6948 -109.3341 -129.6470 -11.2225 -0.7451 4.4029

JOB |

Energies

Energy Value Units
SCF Done: -1851.29590656 Eh
Zero-point correction 0.216364 Eh
Thermal correction to Energy 0.233800 Eh
Thermal correction to Enthalpy 0.234745 Eh
Thermal correction to Gibbs Free Energy 0.167556 Eh
Sum of electronic and zero-point Energies -1851.079543 Eh
Sum of electronic and thermal Energies -1851.062106 Eh
Sum of electronic and thermal Enthalpies -1851.061162 Eh
Sum of electronic and thermal Free Energies -1851.128351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7947 -0.2253 -2.8200 3.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0537 -110.5416 -128.7373 11.4721 1.0879 4.5009

Report data Creative Commons License
This HTML file Creative Commons License