GENERAL INFO

Title: 000078792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 O 1 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: -2100.43317759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6602 1.1199 -0.9486 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3763 -128.4702 -128.1822 -9.7335 1.6190 8.8904

JOB |

Energies

Energy Value Units
SCF Done: -2100.43307187 Eh
Zero-point correction 0.244733 Eh
Thermal correction to Energy 0.263388 Eh
Thermal correction to Enthalpy 0.264332 Eh
Thermal correction to Gibbs Free Energy 0.194020 Eh
Sum of electronic and zero-point Energies -2100.188339 Eh
Sum of electronic and thermal Energies -2100.169684 Eh
Sum of electronic and thermal Enthalpies -2100.168740 Eh
Sum of electronic and thermal Free Energies -2100.239052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7366 -0.9576 -0.9888 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5871 -125.7471 -128.9990 -10.4781 -2.4228 -8.4895

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