GENERAL INFO

Title: 000227022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O4S
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: -1520.72215591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5197 6.3347 8.1807 10.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1180 -169.3326 -153.4718 20.4534 5.6786 -2.4477

JOB |

Energies

Energy Value Units
SCF Done: -1520.72213629 Eh
Zero-point correction 0.332845 Eh
Thermal correction to Energy 0.359071 Eh
Thermal correction to Enthalpy 0.360016 Eh
Thermal correction to Gibbs Free Energy 0.271500 Eh
Sum of electronic and zero-point Energies -1520.389291 Eh
Sum of electronic and thermal Energies -1520.363065 Eh
Sum of electronic and thermal Enthalpies -1520.362121 Eh
Sum of electronic and thermal Free Energies -1520.450637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5278 6.0090 -8.1776 10.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1061 -164.0666 -153.2163 -23.4320 7.6719 -0.1051

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