GENERAL INFO

Title: 000273931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O6S2
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: -2207.40185277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0763 0.4940 7.1759 7.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8176 -213.1636 -208.4504 -14.6433 -0.8697 -0.2648

JOB |

Energies

Energy Value Units
SCF Done: -2207.40183011 Eh
Zero-point correction 0.417526 Eh
Thermal correction to Energy 0.452617 Eh
Thermal correction to Enthalpy 0.453561 Eh
Thermal correction to Gibbs Free Energy 0.344344 Eh
Sum of electronic and zero-point Energies -2206.984304 Eh
Sum of electronic and thermal Energies -2206.949213 Eh
Sum of electronic and thermal Enthalpies -2206.948269 Eh
Sum of electronic and thermal Free Energies -2207.057486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1816 -0.0025 7.1614 7.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3277 -213.8193 -207.8264 -11.7513 -0.0847 -1.4099

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