GENERAL INFO

Title: 000260503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO2S2
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: -1886.34665955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5450 -0.0206 2.4573 3.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5916 -190.2623 -159.8239 -0.9593 16.5210 0.6495

JOB |

Energies

Energy Value Units
SCF Done: -1886.34676832 Eh
Zero-point correction 0.333714 Eh
Thermal correction to Energy 0.358361 Eh
Thermal correction to Enthalpy 0.359305 Eh
Thermal correction to Gibbs Free Energy 0.274501 Eh
Sum of electronic and zero-point Energies -1886.013055 Eh
Sum of electronic and thermal Energies -1885.988407 Eh
Sum of electronic and thermal Enthalpies -1885.987463 Eh
Sum of electronic and thermal Free Energies -1886.072268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8053 0.6516 2.9720 3.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0519 -184.7469 -165.7117 -14.5123 12.7688 -3.0348

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