GENERAL INFO

Title: 000226631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3S
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: -1292.17275812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5196 -4.2421 -5.4509 7.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2372 -142.8282 -127.2547 -12.7846 14.6122 -1.3704

JOB |

Energies

Energy Value Units
SCF Done: -1292.17274797 Eh
Zero-point correction 0.285741 Eh
Thermal correction to Energy 0.305744 Eh
Thermal correction to Enthalpy 0.306688 Eh
Thermal correction to Gibbs Free Energy 0.234210 Eh
Sum of electronic and zero-point Energies -1291.887007 Eh
Sum of electronic and thermal Energies -1291.867004 Eh
Sum of electronic and thermal Enthalpies -1291.866060 Eh
Sum of electronic and thermal Free Energies -1291.938538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4647 -4.1406 -5.5431 7.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7696 -142.6872 -127.6741 -12.0268 14.6250 -1.4080

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