GENERAL INFO

Title: 000277143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O5S
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: -1443.88013923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0053 1.0394 8.3310 8.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2038 -131.8789 -134.2325 0.2564 -7.3022 -0.1900

JOB |

Energies

Energy Value Units
SCF Done: -1443.88009154 Eh
Zero-point correction 0.318221 Eh
Thermal correction to Energy 0.343047 Eh
Thermal correction to Enthalpy 0.343991 Eh
Thermal correction to Gibbs Free Energy 0.256865 Eh
Sum of electronic and zero-point Energies -1443.561871 Eh
Sum of electronic and thermal Energies -1443.537045 Eh
Sum of electronic and thermal Enthalpies -1443.536100 Eh
Sum of electronic and thermal Free Energies -1443.623227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2773 1.1144 8.5496 8.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4645 -131.2230 -135.1011 -2.8024 -6.7292 2.2427

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