GENERAL INFO

Title: 000003656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1275.19464142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 -6.6139 -0.4670 6.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2982 -132.7929 -120.2182 -17.5913 -16.4072 4.7538

JOB |

Energies

Energy Value Units
SCF Done: -1275.19458070 Eh
Zero-point correction 0.289989 Eh
Thermal correction to Energy 0.310790 Eh
Thermal correction to Enthalpy 0.311734 Eh
Thermal correction to Gibbs Free Energy 0.238521 Eh
Sum of electronic and zero-point Energies -1274.904592 Eh
Sum of electronic and thermal Energies -1274.883791 Eh
Sum of electronic and thermal Enthalpies -1274.882847 Eh
Sum of electronic and thermal Free Energies -1274.956060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 6.5609 0.3010 6.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2905 -128.8529 -122.8040 -21.8370 11.9864 -6.8895

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