GENERAL INFO

Title: 000148232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1659.83423954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4481 -3.1882 -1.2270 3.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8599 -96.4197 -106.3409 -9.9668 0.4900 3.0387

JOB |

Energies

Energy Value Units
SCF Done: -1659.83422233 Eh
Zero-point correction 0.165538 Eh
Thermal correction to Energy 0.180438 Eh
Thermal correction to Enthalpy 0.181382 Eh
Thermal correction to Gibbs Free Energy 0.119561 Eh
Sum of electronic and zero-point Energies -1659.668684 Eh
Sum of electronic and thermal Energies -1659.653784 Eh
Sum of electronic and thermal Enthalpies -1659.652840 Eh
Sum of electronic and thermal Free Energies -1659.714662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6585 3.3605 0.3841 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9170 -93.1157 -107.4365 8.4770 -0.1307 1.7068

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