GENERAL INFO

Title: 000192221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 4 S 1
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: -1273.99915869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0167 -3.0777 4.0596 6.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6496 -143.3780 -122.6038 3.7884 6.9326 -5.1389

JOB |

Energies

Energy Value Units
SCF Done: -1273.99912768 Eh
Zero-point correction 0.267418 Eh
Thermal correction to Energy 0.288327 Eh
Thermal correction to Enthalpy 0.289272 Eh
Thermal correction to Gibbs Free Energy 0.214106 Eh
Sum of electronic and zero-point Energies -1273.731709 Eh
Sum of electronic and thermal Energies -1273.710800 Eh
Sum of electronic and thermal Enthalpies -1273.709856 Eh
Sum of electronic and thermal Free Energies -1273.785022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7073 1.7605 4.1021 6.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5799 -144.7162 -120.5629 0.0656 -8.0465 2.3390

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