GENERAL INFO

Title: 000269757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O5S
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: -1517.35191789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5510 0.5096 -0.0928 4.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5609 -156.3329 -152.7344 29.7362 9.6669 3.0535

JOB |

Energies

Energy Value Units
SCF Done: -1517.35189489 Eh
Zero-point correction 0.284844 Eh
Thermal correction to Energy 0.307548 Eh
Thermal correction to Enthalpy 0.308492 Eh
Thermal correction to Gibbs Free Energy 0.228549 Eh
Sum of electronic and zero-point Energies -1517.067051 Eh
Sum of electronic and thermal Energies -1517.044347 Eh
Sum of electronic and thermal Enthalpies -1517.043403 Eh
Sum of electronic and thermal Free Energies -1517.123346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5315 0.5851 -0.3174 4.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0730 -155.4596 -154.6659 -30.6123 -4.1019 0.8877

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