GENERAL INFO

Title: 000078791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 O 2 P 1 S 2
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: -2057.79817977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5564 0.4677 2.5481 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6386 -95.7962 -114.9159 -1.8597 11.0316 -0.9773

JOB |

Energies

Energy Value Units
SCF Done: -2057.79808988 Eh
Zero-point correction 0.165597 Eh
Thermal correction to Energy 0.181943 Eh
Thermal correction to Enthalpy 0.182888 Eh
Thermal correction to Gibbs Free Energy 0.119351 Eh
Sum of electronic and zero-point Energies -2057.632493 Eh
Sum of electronic and thermal Energies -2057.616146 Eh
Sum of electronic and thermal Enthalpies -2057.615202 Eh
Sum of electronic and thermal Free Energies -2057.678739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7801 0.4221 2.4973 2.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6263 -97.5382 -111.6538 -6.5435 -7.6807 -4.6454

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