GENERAL INFO

Title: 000226980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O4S
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: -1329.25596448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9738 -8.1403 -2.0467 8.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0764 -136.0203 -115.5879 19.4069 6.5102 1.5499

JOB |

Energies

Energy Value Units
SCF Done: -1329.25601016 Eh
Zero-point correction 0.281620 Eh
Thermal correction to Energy 0.304487 Eh
Thermal correction to Enthalpy 0.305431 Eh
Thermal correction to Gibbs Free Energy 0.224171 Eh
Sum of electronic and zero-point Energies -1328.974390 Eh
Sum of electronic and thermal Energies -1328.951523 Eh
Sum of electronic and thermal Enthalpies -1328.950579 Eh
Sum of electronic and thermal Free Energies -1329.031839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6689 7.1098 -4.5175 8.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5726 -120.3807 -128.2013 -19.6098 11.3164 9.2755

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