GENERAL INFO

Title: 000241880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl2O2PS
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: -2197.70769996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3330 0.5863 5.0803 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9384 -124.6224 -132.1339 13.3293 4.4516 4.3296

JOB |

Energies

Energy Value Units
SCF Done: -2197.70767517 Eh
Zero-point correction 0.213244 Eh
Thermal correction to Energy 0.231516 Eh
Thermal correction to Enthalpy 0.232460 Eh
Thermal correction to Gibbs Free Energy 0.162617 Eh
Sum of electronic and zero-point Energies -2197.494431 Eh
Sum of electronic and thermal Energies -2197.476159 Eh
Sum of electronic and thermal Enthalpies -2197.475215 Eh
Sum of electronic and thermal Free Energies -2197.545058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3172 -0.6065 -5.2402 5.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7713 -104.6758 -128.6760 -8.6792 -1.2164 9.3010

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