GENERAL INFO

Title: 000155645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 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: -1851.29571244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5594 1.7485 2.2425 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8684 -108.0084 -125.5217 -6.7713 0.5994 -9.1617

JOB |

Energies

Energy Value Units
SCF Done: -1851.29574861 Eh
Zero-point correction 0.216342 Eh
Thermal correction to Energy 0.234736 Eh
Thermal correction to Enthalpy 0.235680 Eh
Thermal correction to Gibbs Free Energy 0.164716 Eh
Sum of electronic and zero-point Energies -1851.079406 Eh
Sum of electronic and thermal Energies -1851.061013 Eh
Sum of electronic and thermal Enthalpies -1851.060068 Eh
Sum of electronic and thermal Free Energies -1851.131032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0381 -1.0436 -2.0781 3.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4560 -111.2545 -125.2232 12.0458 -0.7252 -8.6357

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