GENERAL INFO

Title: 000211949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125597
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: -2184.98179770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 -0.0113 9.2082 9.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0345 -225.2777 -172.5316 -43.9258 -0.0718 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -2184.98185738 Eh
Zero-point correction 0.377352 Eh
Thermal correction to Energy 0.407096 Eh
Thermal correction to Enthalpy 0.408040 Eh
Thermal correction to Gibbs Free Energy 0.311383 Eh
Sum of electronic and zero-point Energies -2184.604505 Eh
Sum of electronic and thermal Energies -2184.574761 Eh
Sum of electronic and thermal Enthalpies -2184.573817 Eh
Sum of electronic and thermal Free Energies -2184.670474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 9.2073 -0.0368 9.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2813 -172.2691 -217.0329 0.2267 41.9092 -0.1904

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