GENERAL INFO

Title: 000137335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 4 O 1 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: -2884.32254320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9945 -0.0404 0.1495 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6164 -120.8032 -120.8614 -5.0277 -3.3608 1.7871

JOB |

Energies

Energy Value Units
SCF Done: -2884.32253794 Eh
Zero-point correction 0.077789 Eh
Thermal correction to Energy 0.092310 Eh
Thermal correction to Enthalpy 0.093254 Eh
Thermal correction to Gibbs Free Energy 0.032394 Eh
Sum of electronic and zero-point Energies -2884.244749 Eh
Sum of electronic and thermal Energies -2884.230228 Eh
Sum of electronic and thermal Enthalpies -2884.229284 Eh
Sum of electronic and thermal Free Energies -2884.290144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8755 0.8197 0.2206 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0639 -116.4113 -121.5453 -7.0332 -1.7043 2.2919

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