GENERAL INFO

Title: 000211951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19N3O4S2
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: -2184.98081802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2222 1.9332 -8.2852 11.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0575 -186.3377 -202.1895 12.1377 -24.8423 -3.7164

JOB |

Energies

Energy Value Units
SCF Done: -2184.98069653 Eh
Zero-point correction 0.376263 Eh
Thermal correction to Energy 0.405466 Eh
Thermal correction to Enthalpy 0.406410 Eh
Thermal correction to Gibbs Free Energy 0.312282 Eh
Sum of electronic and zero-point Energies -2184.604433 Eh
Sum of electronic and thermal Energies -2184.575231 Eh
Sum of electronic and thermal Enthalpies -2184.574286 Eh
Sum of electronic and thermal Free Energies -2184.668414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3794 3.1896 7.7210 11.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6105 -183.8502 -203.9687 -12.4668 -26.4068 3.6215

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