GENERAL INFO

Title: 000076286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 O 3 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: -2172.18666708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6976 -2.4920 -1.0945 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3278 -111.1867 -133.6575 11.1567 6.8862 1.2173

JOB |

Energies

Energy Value Units
SCF Done: -2172.18659290 Eh
Zero-point correction 0.196513 Eh
Thermal correction to Energy 0.216378 Eh
Thermal correction to Enthalpy 0.217323 Eh
Thermal correction to Gibbs Free Energy 0.144139 Eh
Sum of electronic and zero-point Energies -2171.990080 Eh
Sum of electronic and thermal Energies -2171.970215 Eh
Sum of electronic and thermal Enthalpies -2171.969270 Eh
Sum of electronic and thermal Free Energies -2172.042453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0297 -2.6065 0.1989 2.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6208 -108.9928 -131.9498 -13.5647 3.7394 5.9222

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