GENERAL INFO

Title: 000059183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 2 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: -1351.03517012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2886 1.9616 -0.8350 3.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0235 -130.9809 -141.0397 5.9124 3.7489 3.3510

JOB |

Energies

Energy Value Units
SCF Done: -1351.03508016 Eh
Zero-point correction 0.276912 Eh
Thermal correction to Energy 0.295526 Eh
Thermal correction to Enthalpy 0.296470 Eh
Thermal correction to Gibbs Free Energy 0.228033 Eh
Sum of electronic and zero-point Energies -1350.758169 Eh
Sum of electronic and thermal Energies -1350.739554 Eh
Sum of electronic and thermal Enthalpies -1350.738610 Eh
Sum of electronic and thermal Free Energies -1350.807047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3269 1.8789 0.8733 3.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2024 -130.1753 -141.6877 -5.8810 2.3347 -2.1347

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