GENERAL INFO

Title: 000275449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N3O2S
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: -1598.79405505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0594 -0.4345 -3.5062 3.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8597 -158.1323 -186.4720 7.7540 19.7608 -0.5535

JOB |

Energies

Energy Value Units
SCF Done: -1598.79398857 Eh
Zero-point correction 0.361657 Eh
Thermal correction to Energy 0.386900 Eh
Thermal correction to Enthalpy 0.387844 Eh
Thermal correction to Gibbs Free Energy 0.301163 Eh
Sum of electronic and zero-point Energies -1598.432332 Eh
Sum of electronic and thermal Energies -1598.407089 Eh
Sum of electronic and thermal Enthalpies -1598.406144 Eh
Sum of electronic and thermal Free Energies -1598.492826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7099 0.6050 -3.5684 3.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1134 -159.1547 -188.7216 -9.6242 10.8091 5.7449

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