GENERAL INFO

Title: 000232589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O2S
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: -1390.09387080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1112 -9.3917 -0.6030 9.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4549 -148.7755 -139.1356 -38.5822 -9.4349 -7.5449

JOB |

Energies

Energy Value Units
SCF Done: -1390.09386578 Eh
Zero-point correction 0.301811 Eh
Thermal correction to Energy 0.323407 Eh
Thermal correction to Enthalpy 0.324351 Eh
Thermal correction to Gibbs Free Energy 0.248321 Eh
Sum of electronic and zero-point Energies -1389.792055 Eh
Sum of electronic and thermal Energies -1389.770459 Eh
Sum of electronic and thermal Enthalpies -1389.769515 Eh
Sum of electronic and thermal Free Energies -1389.845545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1269 9.3723 -0.8131 9.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5605 -147.5653 -139.4520 -36.1388 9.9764 7.4371

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