GENERAL INFO

Title: 000229194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O5S
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: -1442.48775644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0174 -3.1933 4.4213 7.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7227 -155.3977 -143.3952 -24.9681 -1.1959 4.1846

JOB |

Energies

Energy Value Units
SCF Done: -1442.48771600 Eh
Zero-point correction 0.291949 Eh
Thermal correction to Energy 0.315685 Eh
Thermal correction to Enthalpy 0.316629 Eh
Thermal correction to Gibbs Free Energy 0.237626 Eh
Sum of electronic and zero-point Energies -1442.195767 Eh
Sum of electronic and thermal Energies -1442.172031 Eh
Sum of electronic and thermal Enthalpies -1442.171087 Eh
Sum of electronic and thermal Free Energies -1442.250090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8994 1.1878 -4.3259 7.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6187 -135.6726 -144.4566 37.9255 -4.8971 1.8806

Report data Creative Commons License
This HTML file Creative Commons License