GENERAL INFO

Title: 000266317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4S
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: -1272.96738305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1381 -0.0722 2.0100 3.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9936 -115.7702 -112.9114 -1.0569 -3.9797 6.8313

JOB |

Energies

Energy Value Units
SCF Done: -1272.96737418 Eh
Zero-point correction 0.250663 Eh
Thermal correction to Energy 0.268472 Eh
Thermal correction to Enthalpy 0.269416 Eh
Thermal correction to Gibbs Free Energy 0.200918 Eh
Sum of electronic and zero-point Energies -1272.716711 Eh
Sum of electronic and thermal Energies -1272.698902 Eh
Sum of electronic and thermal Enthalpies -1272.697958 Eh
Sum of electronic and thermal Free Energies -1272.766456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2295 0.8752 1.6421 3.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5482 -109.0389 -120.7632 -3.5848 -2.3243 2.2527

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