GENERAL INFO

Title: 000135415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 3 S 1
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: -1447.48609700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0790 1.7914 0.2839 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7408 -157.2312 -150.0124 -1.0303 3.8359 12.4448

JOB |

Energies

Energy Value Units
SCF Done: -1447.48613843 Eh
Zero-point correction 0.337442 Eh
Thermal correction to Energy 0.359313 Eh
Thermal correction to Enthalpy 0.360257 Eh
Thermal correction to Gibbs Free Energy 0.281631 Eh
Sum of electronic and zero-point Energies -1447.148696 Eh
Sum of electronic and thermal Energies -1447.126826 Eh
Sum of electronic and thermal Enthalpies -1447.125882 Eh
Sum of electronic and thermal Free Energies -1447.204507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1297 1.6861 0.5784 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1730 -145.6523 -161.6635 -1.5901 3.8776 -10.3982

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