GENERAL INFO

Title: 000234146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl2O6S2
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: -2981.15042488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2669 -0.8512 -3.0463 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9786 -210.1735 -215.8920 11.5252 0.2766 -0.4318

JOB |

Energies

Energy Value Units
SCF Done: -2981.15038973 Eh
Zero-point correction 0.431748 Eh
Thermal correction to Energy 0.465828 Eh
Thermal correction to Enthalpy 0.466772 Eh
Thermal correction to Gibbs Free Energy 0.359397 Eh
Sum of electronic and zero-point Energies -2980.718642 Eh
Sum of electronic and thermal Energies -2980.684562 Eh
Sum of electronic and thermal Enthalpies -2980.683618 Eh
Sum of electronic and thermal Free Energies -2980.790993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 1.0555 2.9286 3.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4576 -221.0588 -213.3540 -1.7694 7.4268 2.1708

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