GENERAL INFO

Title: 000038006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2235.74542465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0075 -0.3786 -1.0003 3.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8686 -127.2082 -130.2852 1.7193 2.4328 -9.2260

JOB |

Energies

Energy Value Units
SCF Done: -2235.74545597 Eh
Zero-point correction 0.215609 Eh
Thermal correction to Energy 0.235555 Eh
Thermal correction to Enthalpy 0.236500 Eh
Thermal correction to Gibbs Free Energy 0.164497 Eh
Sum of electronic and zero-point Energies -2235.529847 Eh
Sum of electronic and thermal Energies -2235.509901 Eh
Sum of electronic and thermal Enthalpies -2235.508956 Eh
Sum of electronic and thermal Free Energies -2235.580959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 0.7758 0.6483 3.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8692 -128.8863 -128.5145 -1.7604 -2.9247 -9.1565

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