GENERAL INFO

Title: 000230091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3S
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: -1160.73656796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7968 5.3168 0.8773 5.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9911 -117.3033 -116.0138 -1.0333 9.5110 -5.5937

JOB |

Energies

Energy Value Units
SCF Done: -1160.73654051 Eh
Zero-point correction 0.255017 Eh
Thermal correction to Energy 0.275009 Eh
Thermal correction to Enthalpy 0.275953 Eh
Thermal correction to Gibbs Free Energy 0.202730 Eh
Sum of electronic and zero-point Energies -1160.481524 Eh
Sum of electronic and thermal Energies -1160.461532 Eh
Sum of electronic and thermal Enthalpies -1160.460588 Eh
Sum of electronic and thermal Free Energies -1160.533810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3774 5.5586 1.1063 5.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2768 -116.5206 -119.6166 7.7015 2.9077 -4.5615

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