GENERAL INFO

Title: 000238661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O6S2
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: -1899.77911904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4786 -1.5321 -4.1845 5.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9642 -152.1601 -153.8357 -1.7828 -4.6100 2.4675

JOB |

Energies

Energy Value Units
SCF Done: -1899.77906147 Eh
Zero-point correction 0.314572 Eh
Thermal correction to Energy 0.340566 Eh
Thermal correction to Enthalpy 0.341510 Eh
Thermal correction to Gibbs Free Energy 0.252007 Eh
Sum of electronic and zero-point Energies -1899.464489 Eh
Sum of electronic and thermal Energies -1899.438495 Eh
Sum of electronic and thermal Enthalpies -1899.437551 Eh
Sum of electronic and thermal Free Energies -1899.527054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8633 -1.2406 3.9357 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0022 -154.3392 -151.1404 -2.7407 -0.2181 3.2637

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