GENERAL INFO

Title: 000272329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3S
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: -1427.14801754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4692 0.5134 3.9182 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8640 -129.2415 -157.0782 -10.7606 -15.9979 -0.6557

JOB |

Energies

Energy Value Units
SCF Done: -1427.14802525 Eh
Zero-point correction 0.297034 Eh
Thermal correction to Energy 0.319892 Eh
Thermal correction to Enthalpy 0.320836 Eh
Thermal correction to Gibbs Free Energy 0.238423 Eh
Sum of electronic and zero-point Energies -1426.850991 Eh
Sum of electronic and thermal Energies -1426.828134 Eh
Sum of electronic and thermal Enthalpies -1426.827190 Eh
Sum of electronic and thermal Free Energies -1426.909602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0236 1.3380 -3.6057 3.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0463 -132.2497 -160.3967 -6.4593 6.2266 6.0735

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