GENERAL INFO

Title: 000139054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 1 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: -1280.59593404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7290 -1.3787 -0.2023 1.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9127 -134.5695 -142.0517 -3.4774 -1.4094 -1.2045

JOB |

Energies

Energy Value Units
SCF Done: -1280.59583031 Eh
Zero-point correction 0.359804 Eh
Thermal correction to Energy 0.381864 Eh
Thermal correction to Enthalpy 0.382808 Eh
Thermal correction to Gibbs Free Energy 0.307758 Eh
Sum of electronic and zero-point Energies -1280.236026 Eh
Sum of electronic and thermal Energies -1280.213966 Eh
Sum of electronic and thermal Enthalpies -1280.213022 Eh
Sum of electronic and thermal Free Energies -1280.288072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 1.4900 0.0261 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8009 -135.5265 -141.3507 -0.0975 3.5575 -1.8633

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