GENERAL INFO

Title: 000259047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O4S2
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: -1864.46330414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2199 2.9737 0.2765 6.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1987 -160.1822 -167.2566 24.5092 -25.7030 11.2019

JOB |

Energies

Energy Value Units
SCF Done: -1864.46330769 Eh
Zero-point correction 0.342393 Eh
Thermal correction to Energy 0.367434 Eh
Thermal correction to Enthalpy 0.368379 Eh
Thermal correction to Gibbs Free Energy 0.283851 Eh
Sum of electronic and zero-point Energies -1864.120915 Eh
Sum of electronic and thermal Energies -1864.095873 Eh
Sum of electronic and thermal Enthalpies -1864.094929 Eh
Sum of electronic and thermal Free Energies -1864.179456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2050 2.9532 -0.5979 6.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7509 -162.9247 -164.7971 -26.6325 -22.1899 -12.0930

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