GENERAL INFO

Title: 000211950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125596
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: -2184.98650925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6414 2.1025 2.7297 5.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1702 -217.2092 -194.0128 40.8471 -31.5300 10.0402

JOB |

Energies

Energy Value Units
SCF Done: -2184.98640135 Eh
Zero-point correction 0.376980 Eh
Thermal correction to Energy 0.406759 Eh
Thermal correction to Enthalpy 0.407703 Eh
Thermal correction to Gibbs Free Energy 0.310428 Eh
Sum of electronic and zero-point Energies -2184.609421 Eh
Sum of electronic and thermal Energies -2184.579643 Eh
Sum of electronic and thermal Enthalpies -2184.578699 Eh
Sum of electronic and thermal Free Energies -2184.675973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 3.3092 0.8459 5.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3332 -197.7889 -213.4657 12.0454 -50.5812 14.0742

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