GENERAL INFO

Title: 000254221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NS
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: -1189.44621747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7752 0.3465 2.0708 2.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7508 -122.5677 -132.4674 4.5913 -6.8690 2.6374

JOB |

Energies

Energy Value Units
SCF Done: -1189.44614559 Eh
Zero-point correction 0.368965 Eh
Thermal correction to Energy 0.389432 Eh
Thermal correction to Enthalpy 0.390376 Eh
Thermal correction to Gibbs Free Energy 0.317772 Eh
Sum of electronic and zero-point Energies -1189.077181 Eh
Sum of electronic and thermal Energies -1189.056714 Eh
Sum of electronic and thermal Enthalpies -1189.055770 Eh
Sum of electronic and thermal Free Energies -1189.128374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8172 -0.2684 2.0665 2.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3838 -122.0822 -132.1806 4.2157 6.7328 -2.3804

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