GENERAL INFO

Title: 000260994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3S
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: -1235.87060123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9321 0.1833 0.8096 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7838 -129.7119 -118.6235 0.5142 -7.4879 -1.0835

JOB |

Energies

Energy Value Units
SCF Done: -1235.87056982 Eh
Zero-point correction 0.252155 Eh
Thermal correction to Energy 0.268844 Eh
Thermal correction to Enthalpy 0.269788 Eh
Thermal correction to Gibbs Free Energy 0.206257 Eh
Sum of electronic and zero-point Energies -1235.618415 Eh
Sum of electronic and thermal Energies -1235.601726 Eh
Sum of electronic and thermal Enthalpies -1235.600782 Eh
Sum of electronic and thermal Free Energies -1235.664313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9792 -0.0380 0.6396 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3850 -128.7127 -120.3790 2.0386 5.5548 3.2601

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