GENERAL INFO

Title: 000294945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186027
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: -1884.64635634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4415 -0.3472 0.3519 6.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9902 -178.5653 -209.5065 -16.4580 -23.5742 3.3776

JOB |

Energies

Energy Value Units
SCF Done: -1884.64621134 Eh
Zero-point correction 0.415126 Eh
Thermal correction to Energy 0.446107 Eh
Thermal correction to Enthalpy 0.447051 Eh
Thermal correction to Gibbs Free Energy 0.342230 Eh
Sum of electronic and zero-point Energies -1884.231085 Eh
Sum of electronic and thermal Energies -1884.200104 Eh
Sum of electronic and thermal Enthalpies -1884.199160 Eh
Sum of electronic and thermal Free Energies -1884.303981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0252 1.6250 -1.6629 6.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1222 -193.6057 -203.3450 34.0220 10.2966 -4.4472

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