GENERAL INFO

Title: 000225642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1488.43139555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3100 -0.8852 -1.1371 2.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5172 -144.8927 -177.0224 -2.3206 -2.6195 1.9376

JOB |

Energies

Energy Value Units
SCF Done: -1488.43138449 Eh
Zero-point correction 0.335016 Eh
Thermal correction to Energy 0.356949 Eh
Thermal correction to Enthalpy 0.357893 Eh
Thermal correction to Gibbs Free Energy 0.280566 Eh
Sum of electronic and zero-point Energies -1488.096369 Eh
Sum of electronic and thermal Energies -1488.074435 Eh
Sum of electronic and thermal Enthalpies -1488.073491 Eh
Sum of electronic and thermal Free Energies -1488.150819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3586 -0.9081 1.0162 2.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0422 -145.3071 -176.8649 2.4497 -2.4421 2.8265

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