GENERAL INFO

Title: 000213229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3S2
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: -1632.62992570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 0.4877 3.0723 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8069 -133.4406 -122.0925 7.7498 2.5301 -4.9051

JOB |

Energies

Energy Value Units
SCF Done: -1632.62987966 Eh
Zero-point correction 0.227050 Eh
Thermal correction to Energy 0.247187 Eh
Thermal correction to Enthalpy 0.248131 Eh
Thermal correction to Gibbs Free Energy 0.175228 Eh
Sum of electronic and zero-point Energies -1632.402829 Eh
Sum of electronic and thermal Energies -1632.382693 Eh
Sum of electronic and thermal Enthalpies -1632.381749 Eh
Sum of electronic and thermal Free Energies -1632.454651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 0.9948 -2.9191 3.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4680 -131.5140 -121.1415 -10.7178 0.5542 1.7009

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