GENERAL INFO

Title: 000268251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164578
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: -1390.07822192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7757 2.5413 -3.3437 7.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2938 -138.3447 -143.6793 4.3904 2.3218 17.6760

JOB |

Energies

Energy Value Units
SCF Done: -1390.07814544 Eh
Zero-point correction 0.301424 Eh
Thermal correction to Energy 0.322669 Eh
Thermal correction to Enthalpy 0.323613 Eh
Thermal correction to Gibbs Free Energy 0.248964 Eh
Sum of electronic and zero-point Energies -1389.776721 Eh
Sum of electronic and thermal Energies -1389.755476 Eh
Sum of electronic and thermal Enthalpies -1389.754532 Eh
Sum of electronic and thermal Free Energies -1389.829181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0281 -1.2980 -3.6023 7.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7181 -124.5215 -158.8060 3.5749 2.0812 0.9330

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