GENERAL INFO

Title: 000262226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3S
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: -1158.55135711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0745 -1.8636 -4.2052 4.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2035 -102.4794 -107.4166 -7.7788 -1.0641 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -1158.55134891 Eh
Zero-point correction 0.216970 Eh
Thermal correction to Energy 0.233097 Eh
Thermal correction to Enthalpy 0.234041 Eh
Thermal correction to Gibbs Free Energy 0.169470 Eh
Sum of electronic and zero-point Energies -1158.334379 Eh
Sum of electronic and thermal Energies -1158.318252 Eh
Sum of electronic and thermal Enthalpies -1158.317308 Eh
Sum of electronic and thermal Free Energies -1158.381879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2539 0.5114 4.5255 4.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6960 -104.2292 -106.6751 5.6331 -6.3432 -2.6237

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