GENERAL INFO

Title: 000287285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O6S
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: -1812.01694442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8567 2.2712 -2.8802 6.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3588 -169.6988 -194.5974 -20.1666 17.2878 -14.6637

JOB |

Energies

Energy Value Units
SCF Done: -1812.01691047 Eh
Zero-point correction 0.466423 Eh
Thermal correction to Energy 0.499094 Eh
Thermal correction to Enthalpy 0.500038 Eh
Thermal correction to Gibbs Free Energy 0.395625 Eh
Sum of electronic and zero-point Energies -1811.550487 Eh
Sum of electronic and thermal Energies -1811.517817 Eh
Sum of electronic and thermal Enthalpies -1811.516873 Eh
Sum of electronic and thermal Free Energies -1811.621285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0445 -3.0528 -1.5108 6.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2836 -205.0080 -203.9501 -1.4049 14.3510 6.9011

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