GENERAL INFO

Title: 000229196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O4S
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: -1368.40529139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3781 -2.9989 1.1414 6.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8171 -154.3612 -132.0441 13.6490 -3.4763 4.2609

JOB |

Energies

Energy Value Units
SCF Done: -1368.40529357 Eh
Zero-point correction 0.308746 Eh
Thermal correction to Energy 0.332342 Eh
Thermal correction to Enthalpy 0.333286 Eh
Thermal correction to Gibbs Free Energy 0.250979 Eh
Sum of electronic and zero-point Energies -1368.096548 Eh
Sum of electronic and thermal Energies -1368.072952 Eh
Sum of electronic and thermal Enthalpies -1368.072008 Eh
Sum of electronic and thermal Free Energies -1368.154315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0123 1.2020 -1.2766 6.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1531 -160.1114 -132.3602 -6.9761 1.7664 5.4629

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