GENERAL INFO

Title: 000215371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4S2
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: -1733.38129635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6804 1.1640 3.8668 5.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8850 -139.3021 -154.2343 9.2711 -9.9436 1.3678

JOB |

Energies

Energy Value Units
SCF Done: -1733.38125648 Eh
Zero-point correction 0.317589 Eh
Thermal correction to Energy 0.341163 Eh
Thermal correction to Enthalpy 0.342107 Eh
Thermal correction to Gibbs Free Energy 0.262103 Eh
Sum of electronic and zero-point Energies -1733.063667 Eh
Sum of electronic and thermal Energies -1733.040094 Eh
Sum of electronic and thermal Enthalpies -1733.039149 Eh
Sum of electronic and thermal Free Energies -1733.119154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9164 -3.2283 2.0241 5.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8166 -143.8210 -151.8711 0.1872 11.9496 8.2923

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