GENERAL INFO

Title: 000298323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O4S
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: -1314.42210067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6214 4.1166 -2.1252 4.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7418 -124.5588 -129.1693 14.0718 1.4787 15.5453

JOB |

Energies

Energy Value Units
SCF Done: -1314.42201292 Eh
Zero-point correction 0.318028 Eh
Thermal correction to Energy 0.341295 Eh
Thermal correction to Enthalpy 0.342239 Eh
Thermal correction to Gibbs Free Energy 0.260713 Eh
Sum of electronic and zero-point Energies -1314.103985 Eh
Sum of electronic and thermal Energies -1314.080718 Eh
Sum of electronic and thermal Enthalpies -1314.079774 Eh
Sum of electronic and thermal Free Energies -1314.161300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7348 3.5374 -3.3226 4.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6266 -121.7479 -137.0829 6.5820 2.6488 12.0894

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