GENERAL INFO

Title: 000230838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl5O3PS
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: -3650.95662946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8657 -0.2968 0.1180 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3003 -157.4770 -171.5393 0.1828 -2.1015 -5.3208

JOB |

Energies

Energy Value Units
SCF Done: -3650.95661443 Eh
Zero-point correction 0.185637 Eh
Thermal correction to Energy 0.210005 Eh
Thermal correction to Enthalpy 0.210949 Eh
Thermal correction to Gibbs Free Energy 0.125969 Eh
Sum of electronic and zero-point Energies -3650.770977 Eh
Sum of electronic and thermal Energies -3650.746610 Eh
Sum of electronic and thermal Enthalpies -3650.745666 Eh
Sum of electronic and thermal Free Energies -3650.830645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7667 0.9122 0.1482 3.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9868 -155.8437 -173.1174 0.4128 2.4278 1.2240

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