GENERAL INFO

Title: 000266689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4S
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: -1274.00515202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7834 3.0504 0.8001 7.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4692 -123.1855 -112.3192 -1.3468 -16.7035 1.6167

JOB |

Energies

Energy Value Units
SCF Done: -1274.00512931 Eh
Zero-point correction 0.269824 Eh
Thermal correction to Energy 0.289580 Eh
Thermal correction to Enthalpy 0.290524 Eh
Thermal correction to Gibbs Free Energy 0.218787 Eh
Sum of electronic and zero-point Energies -1273.735305 Eh
Sum of electronic and thermal Energies -1273.715549 Eh
Sum of electronic and thermal Enthalpies -1273.714605 Eh
Sum of electronic and thermal Free Energies -1273.786342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5217 -3.5978 0.6934 7.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3045 -120.7529 -117.0430 9.7412 14.7168 4.0693

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