GENERAL INFO

Title: 000078758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 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: -1584.70252636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9793 3.3613 -0.3280 3.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0628 -96.8309 -97.0051 7.6312 1.3017 -3.4920

JOB |

Energies

Energy Value Units
SCF Done: -1584.70256612 Eh
Zero-point correction 0.162627 Eh
Thermal correction to Energy 0.176279 Eh
Thermal correction to Enthalpy 0.177223 Eh
Thermal correction to Gibbs Free Energy 0.119885 Eh
Sum of electronic and zero-point Energies -1584.539939 Eh
Sum of electronic and thermal Energies -1584.526287 Eh
Sum of electronic and thermal Enthalpies -1584.525343 Eh
Sum of electronic and thermal Free Energies -1584.582681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8451 3.1172 -1.4831 3.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2979 -92.3129 -100.7980 -4.7476 0.8956 2.6505

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