GENERAL INFO

Title: 000255061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO7S2
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: -1882.43946474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8661 -0.0817 0.5269 7.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8969 -150.8722 -156.6784 22.3995 -27.0833 10.6990

JOB |

Energies

Energy Value Units
SCF Done: -1882.43964672 Eh
Zero-point correction 0.314347 Eh
Thermal correction to Energy 0.340212 Eh
Thermal correction to Enthalpy 0.341156 Eh
Thermal correction to Gibbs Free Energy 0.255761 Eh
Sum of electronic and zero-point Energies -1882.125300 Eh
Sum of electronic and thermal Energies -1882.099435 Eh
Sum of electronic and thermal Enthalpies -1882.098491 Eh
Sum of electronic and thermal Free Energies -1882.183886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5286 -2.2801 0.5305 7.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5648 -137.5657 -154.6057 24.6042 25.9397 -3.1758

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