GENERAL INFO

Title: 000250565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2S
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: -1355.62528578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5369 2.2275 -2.7700 4.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7364 -141.3141 -151.5909 5.2503 1.7606 10.3967

JOB |

Energies

Energy Value Units
SCF Done: -1355.62521825 Eh
Zero-point correction 0.362855 Eh
Thermal correction to Energy 0.386037 Eh
Thermal correction to Enthalpy 0.386982 Eh
Thermal correction to Gibbs Free Energy 0.305622 Eh
Sum of electronic and zero-point Energies -1355.262363 Eh
Sum of electronic and thermal Energies -1355.239181 Eh
Sum of electronic and thermal Enthalpies -1355.238237 Eh
Sum of electronic and thermal Free Energies -1355.319596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6692 2.4301 -2.4580 4.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7371 -143.2023 -148.9418 7.0057 1.3720 11.2893

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