GENERAL INFO

Title: 000216102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O3S
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: -1470.13798053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 0.8507 2.7443 5.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1658 -153.6703 -153.9971 -2.0844 10.1251 2.6395

JOB |

Energies

Energy Value Units
SCF Done: -1470.13805030 Eh
Zero-point correction 0.398264 Eh
Thermal correction to Energy 0.421864 Eh
Thermal correction to Enthalpy 0.422808 Eh
Thermal correction to Gibbs Free Energy 0.343590 Eh
Sum of electronic and zero-point Energies -1469.739787 Eh
Sum of electronic and thermal Energies -1469.716186 Eh
Sum of electronic and thermal Enthalpies -1469.715242 Eh
Sum of electronic and thermal Free Energies -1469.794461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1063 -4.6921 -0.6969 5.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7341 -142.8022 -151.1194 -9.6810 -0.7604 3.4112

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