GENERAL INFO

Title: 000253188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl3N3O4S
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: -2628.86666805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9328 -2.1220 -3.0508 5.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6649 -171.3221 -158.2387 1.3839 -6.6663 2.1750

JOB |

Energies

Energy Value Units
SCF Done: -2628.86671403 Eh
Zero-point correction 0.199678 Eh
Thermal correction to Energy 0.221723 Eh
Thermal correction to Enthalpy 0.222667 Eh
Thermal correction to Gibbs Free Energy 0.147033 Eh
Sum of electronic and zero-point Energies -2628.667036 Eh
Sum of electronic and thermal Energies -2628.644991 Eh
Sum of electronic and thermal Enthalpies -2628.644047 Eh
Sum of electronic and thermal Free Energies -2628.719681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5507 -1.1988 -3.9032 5.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6983 -170.5047 -154.5734 5.4973 -12.9978 -1.2168

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