GENERAL INFO

Title: 000059784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 5 O 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: -1782.19167948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0243 0.1438 -1.2363 11.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0301 -154.8273 -191.4931 -3.4337 15.3874 5.1242

JOB |

Energies

Energy Value Units
SCF Done: -1782.19160730 Eh
Zero-point correction 0.357612 Eh
Thermal correction to Energy 0.384695 Eh
Thermal correction to Enthalpy 0.385640 Eh
Thermal correction to Gibbs Free Energy 0.294317 Eh
Sum of electronic and zero-point Energies -1781.833995 Eh
Sum of electronic and thermal Energies -1781.806912 Eh
Sum of electronic and thermal Enthalpies -1781.805968 Eh
Sum of electronic and thermal Free Energies -1781.897290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9343 0.8440 -1.6818 11.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9300 -154.7408 -189.8723 -0.5972 15.2244 4.7269

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