GENERAL INFO

Title: 000091286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 6 S 2
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: -2129.33964540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3055 -4.4117 -3.7654 6.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4795 -188.0179 -181.8808 -8.2760 -3.6142 3.1644

JOB |

Energies

Energy Value Units
SCF Done: -2129.33957828 Eh
Zero-point correction 0.372009 Eh
Thermal correction to Energy 0.401778 Eh
Thermal correction to Enthalpy 0.402722 Eh
Thermal correction to Gibbs Free Energy 0.303467 Eh
Sum of electronic and zero-point Energies -2128.967569 Eh
Sum of electronic and thermal Energies -2128.937800 Eh
Sum of electronic and thermal Enthalpies -2128.936856 Eh
Sum of electronic and thermal Free Energies -2129.036112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2038 4.5293 -2.5263 6.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7026 -187.5367 -184.1744 -13.9193 2.7766 -4.0356

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