GENERAL INFO

Title: 000290759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N2O4S2
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: -2285.70109525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 -1.0869 -4.1641 4.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4271 -207.8649 -219.3722 10.4020 27.3264 14.2712

JOB |

Energies

Energy Value Units
SCF Done: -2285.70099235 Eh
Zero-point correction 0.452223 Eh
Thermal correction to Energy 0.484529 Eh
Thermal correction to Enthalpy 0.485474 Eh
Thermal correction to Gibbs Free Energy 0.383404 Eh
Sum of electronic and zero-point Energies -2285.248769 Eh
Sum of electronic and thermal Energies -2285.216463 Eh
Sum of electronic and thermal Enthalpies -2285.215519 Eh
Sum of electronic and thermal Free Energies -2285.317589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3663 3.9564 -1.6650 4.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1550 -209.9414 -220.0693 27.6806 -12.6959 3.6968

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