GENERAL INFO

Title: 000267921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164870
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: -1598.96204540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4427 1.0885 -0.6660 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1113 -162.4637 -171.9965 -0.0784 -9.1894 6.0162

JOB |

Energies

Energy Value Units
SCF Done: -1598.96202752 Eh
Zero-point correction 0.367050 Eh
Thermal correction to Energy 0.391957 Eh
Thermal correction to Enthalpy 0.392901 Eh
Thermal correction to Gibbs Free Energy 0.307222 Eh
Sum of electronic and zero-point Energies -1598.594977 Eh
Sum of electronic and thermal Energies -1598.570070 Eh
Sum of electronic and thermal Enthalpies -1598.569126 Eh
Sum of electronic and thermal Free Energies -1598.654805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5310 -0.6561 0.8709 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9026 -159.6633 -174.5438 2.7600 8.1971 3.7673

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