GENERAL INFO

Title: 000297855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O5S
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: -1465.91586629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2560 -0.0130 2.3718 3.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4648 -141.4496 -141.0795 10.6339 8.1874 -9.3685

JOB |

Energies

Energy Value Units
SCF Done: -1465.91572366 Eh
Zero-point correction 0.337805 Eh
Thermal correction to Energy 0.361576 Eh
Thermal correction to Enthalpy 0.362520 Eh
Thermal correction to Gibbs Free Energy 0.278646 Eh
Sum of electronic and zero-point Energies -1465.577919 Eh
Sum of electronic and thermal Energies -1465.554148 Eh
Sum of electronic and thermal Enthalpies -1465.553204 Eh
Sum of electronic and thermal Free Energies -1465.637077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5255 -1.1065 -1.7617 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5172 -133.5544 -145.2535 -7.2266 13.6148 4.5136

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