GENERAL INFO

Title: 000250260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O6S
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: -1884.77029781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1955 -5.1693 0.9494 6.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1192 -217.8476 -196.4455 -20.3832 -5.6300 -17.0872

JOB |

Energies

Energy Value Units
SCF Done: -1884.77013608 Eh
Zero-point correction 0.417275 Eh
Thermal correction to Energy 0.446692 Eh
Thermal correction to Enthalpy 0.447636 Eh
Thermal correction to Gibbs Free Energy 0.351016 Eh
Sum of electronic and zero-point Energies -1884.352861 Eh
Sum of electronic and thermal Energies -1884.323444 Eh
Sum of electronic and thermal Enthalpies -1884.322500 Eh
Sum of electronic and thermal Free Energies -1884.419120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3921 5.0624 0.8406 6.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0756 -208.9466 -197.2519 -25.1331 14.2613 14.3288

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