GENERAL INFO

Title: 000251797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17N3O2S
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: -1597.79170193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7783 2.7876 -3.0208 7.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3838 -178.0556 -165.8840 7.4691 -3.9185 -0.1353

JOB |

Energies

Energy Value Units
SCF Done: -1597.79173166 Eh
Zero-point correction 0.345888 Eh
Thermal correction to Energy 0.369130 Eh
Thermal correction to Enthalpy 0.370074 Eh
Thermal correction to Gibbs Free Energy 0.291333 Eh
Sum of electronic and zero-point Energies -1597.445844 Eh
Sum of electronic and thermal Energies -1597.422602 Eh
Sum of electronic and thermal Enthalpies -1597.421658 Eh
Sum of electronic and thermal Free Energies -1597.500399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4458 -3.5579 -2.8217 7.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5905 -176.7206 -166.3240 11.3489 3.6378 1.6019

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