GENERAL INFO

Title: 000237585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClN3O3S
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: -1636.19031961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5246 -1.8983 4.5531 5.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0494 -132.1832 -119.2455 -6.2409 9.6501 -16.6051

JOB |

Energies

Energy Value Units
SCF Done: -1636.19030772 Eh
Zero-point correction 0.236719 Eh
Thermal correction to Energy 0.256610 Eh
Thermal correction to Enthalpy 0.257554 Eh
Thermal correction to Gibbs Free Energy 0.186834 Eh
Sum of electronic and zero-point Energies -1635.953589 Eh
Sum of electronic and thermal Energies -1635.933698 Eh
Sum of electronic and thermal Enthalpies -1635.932753 Eh
Sum of electronic and thermal Free Energies -1636.003474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7114 -0.7906 -4.0379 5.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0339 -131.9830 -123.7650 -4.2414 12.4514 12.5898

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