GENERAL INFO

Title: 000276543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3O2S2
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: -2036.24374257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2653 -6.4221 -0.5230 6.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0257 -199.7780 -199.4978 -11.7391 -5.4383 10.0576

JOB |

Energies

Energy Value Units
SCF Done: -2036.24371207 Eh
Zero-point correction 0.399521 Eh
Thermal correction to Energy 0.426309 Eh
Thermal correction to Enthalpy 0.427253 Eh
Thermal correction to Gibbs Free Energy 0.338412 Eh
Sum of electronic and zero-point Energies -2035.844191 Eh
Sum of electronic and thermal Energies -2035.817403 Eh
Sum of electronic and thermal Enthalpies -2035.816459 Eh
Sum of electronic and thermal Free Energies -2035.905301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4251 -1.3068 -0.3574 6.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4024 -195.5636 -202.2133 -16.5480 -4.9373 -1.9668

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