GENERAL INFO

Title: 000298214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Cl2O8S2
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: -3130.23920454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 -5.0964 0.0019 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2866 -258.6812 -216.8020 2.3016 2.5600 7.0617

JOB |

Energies

Energy Value Units
SCF Done: -3130.23926959 Eh
Zero-point correction 0.415853 Eh
Thermal correction to Energy 0.450440 Eh
Thermal correction to Enthalpy 0.451384 Eh
Thermal correction to Gibbs Free Energy 0.343747 Eh
Sum of electronic and zero-point Energies -3129.823417 Eh
Sum of electronic and thermal Energies -3129.788830 Eh
Sum of electronic and thermal Enthalpies -3129.787885 Eh
Sum of electronic and thermal Free Energies -3129.895522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8417 5.0787 -0.1122 5.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5908 -257.8378 -217.2513 -5.9587 0.1083 8.0525

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