GENERAL INFO

Title: 000229195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141774
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: -1368.40238188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2220 4.4622 1.8837 6.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4307 -144.8246 -131.9847 -15.4284 -2.0939 -1.7501

JOB |

Energies

Energy Value Units
SCF Done: -1368.40234631 Eh
Zero-point correction 0.309267 Eh
Thermal correction to Energy 0.331914 Eh
Thermal correction to Enthalpy 0.332858 Eh
Thermal correction to Gibbs Free Energy 0.254318 Eh
Sum of electronic and zero-point Energies -1368.093080 Eh
Sum of electronic and thermal Energies -1368.070432 Eh
Sum of electronic and thermal Enthalpies -1368.069488 Eh
Sum of electronic and thermal Free Energies -1368.148029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9325 2.2091 -1.0974 6.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9585 -155.5729 -133.0188 12.2889 -2.9060 5.5044

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