GENERAL INFO

Title: 000158646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 N 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: -1949.32230982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6676 -0.9374 0.9845 5.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1323 -99.9618 -96.7435 1.0843 -0.1644 -1.6163

JOB |

Energies

Energy Value Units
SCF Done: -1949.32226274 Eh
Zero-point correction 0.178861 Eh
Thermal correction to Energy 0.191474 Eh
Thermal correction to Enthalpy 0.192418 Eh
Thermal correction to Gibbs Free Energy 0.137891 Eh
Sum of electronic and zero-point Energies -1949.143402 Eh
Sum of electronic and thermal Energies -1949.130789 Eh
Sum of electronic and thermal Enthalpies -1949.129845 Eh
Sum of electronic and thermal Free Energies -1949.184371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6036 -1.1534 -1.1117 5.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0634 -99.4166 -97.1890 -0.1453 0.4361 2.0003

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