GENERAL INFO

Title: 000155652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -2310.66944397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 -0.2922 1.1403 1.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6895 -128.4838 -143.9085 0.1605 -6.2171 -4.2600

JOB |

Energies

Energy Value Units
SCF Done: -2310.66955390 Eh
Zero-point correction 0.206806 Eh
Thermal correction to Energy 0.226403 Eh
Thermal correction to Enthalpy 0.227347 Eh
Thermal correction to Gibbs Free Energy 0.155546 Eh
Sum of electronic and zero-point Energies -2310.462748 Eh
Sum of electronic and thermal Energies -2310.443151 Eh
Sum of electronic and thermal Enthalpies -2310.442207 Eh
Sum of electronic and thermal Free Energies -2310.514008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1902 -0.6095 -0.9915 1.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3397 -127.3743 -144.7947 1.0765 -5.1989 -1.9982

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