GENERAL INFO

Title: 000222900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O4S2
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: -1826.80791032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3371 2.9994 -5.6338 8.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1609 -167.6901 -162.0443 2.6087 4.8353 -9.0328

JOB |

Energies

Energy Value Units
SCF Done: -1826.80787488 Eh
Zero-point correction 0.338102 Eh
Thermal correction to Energy 0.365007 Eh
Thermal correction to Enthalpy 0.365952 Eh
Thermal correction to Gibbs Free Energy 0.273880 Eh
Sum of electronic and zero-point Energies -1826.469772 Eh
Sum of electronic and thermal Energies -1826.442867 Eh
Sum of electronic and thermal Enthalpies -1826.441923 Eh
Sum of electronic and thermal Free Energies -1826.533995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9156 7.0995 -5.1782 8.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1569 -158.7338 -163.2065 1.4343 10.3992 -2.2615

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