GENERAL INFO

Title: 000212295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2S
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: -1352.14667166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8682 -2.0396 -0.9038 4.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5762 -128.7782 -148.6755 -9.0078 -0.2294 2.0951

JOB |

Energies

Energy Value Units
SCF Done: -1352.14664472 Eh
Zero-point correction 0.295926 Eh
Thermal correction to Energy 0.317257 Eh
Thermal correction to Enthalpy 0.318201 Eh
Thermal correction to Gibbs Free Energy 0.242420 Eh
Sum of electronic and zero-point Energies -1351.850718 Eh
Sum of electronic and thermal Energies -1351.829388 Eh
Sum of electronic and thermal Enthalpies -1351.828444 Eh
Sum of electronic and thermal Free Energies -1351.904225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9671 -1.7540 1.0622 4.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2818 -129.6418 -148.4040 6.3675 -2.7338 -2.7343

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