GENERAL INFO

Title: 000291538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O4S2
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: -2170.11062662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4022 -4.1225 -3.1336 8.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.5106 -211.4340 -205.8320 -52.2701 31.1249 3.6999

JOB |

Energies

Energy Value Units
SCF Done: -2170.11057847 Eh
Zero-point correction 0.408972 Eh
Thermal correction to Energy 0.439377 Eh
Thermal correction to Enthalpy 0.440321 Eh
Thermal correction to Gibbs Free Energy 0.341843 Eh
Sum of electronic and zero-point Energies -2169.701606 Eh
Sum of electronic and thermal Energies -2169.671201 Eh
Sum of electronic and thermal Enthalpies -2169.670257 Eh
Sum of electronic and thermal Free Energies -2169.768736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5657 -4.2922 -2.5049 8.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5387 -207.5564 -200.4757 -52.5378 27.3475 -2.7009

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