GENERAL INFO

Title: 000131108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75351
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: -1280.66866940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1446 -2.4056 -2.3957 4.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3377 -136.0449 -144.0033 2.5906 6.1868 -4.5606

JOB |

Energies

Energy Value Units
SCF Done: -1280.66850936 Eh
Zero-point correction 0.366382 Eh
Thermal correction to Energy 0.385188 Eh
Thermal correction to Enthalpy 0.386133 Eh
Thermal correction to Gibbs Free Energy 0.318530 Eh
Sum of electronic and zero-point Energies -1280.302128 Eh
Sum of electronic and thermal Energies -1280.283321 Eh
Sum of electronic and thermal Enthalpies -1280.282377 Eh
Sum of electronic and thermal Free Energies -1280.349980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2668 1.9981 -2.6442 4.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9154 -135.1093 -145.1891 1.4057 -6.1927 3.8734

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