GENERAL INFO

Title: 000246202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Cl2O4S2
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: -2485.13479432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 0.4765 2.4134 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3567 -164.8028 -150.3613 -3.4632 6.0556 -3.5128

JOB |

Energies

Energy Value Units
SCF Done: -2485.13483602 Eh
Zero-point correction 0.310368 Eh
Thermal correction to Energy 0.335450 Eh
Thermal correction to Enthalpy 0.336394 Eh
Thermal correction to Gibbs Free Energy 0.248421 Eh
Sum of electronic and zero-point Energies -2484.824468 Eh
Sum of electronic and thermal Energies -2484.799386 Eh
Sum of electronic and thermal Enthalpies -2484.798442 Eh
Sum of electronic and thermal Free Energies -2484.886415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2250 0.7176 -2.2443 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7348 -164.6297 -151.2984 0.0095 7.2220 1.7554

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