GENERAL INFO

Title: 000284479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O2S
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: -1397.25137966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2200 -3.4965 1.4526 6.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4499 -145.1492 -154.1348 2.8715 -2.3799 3.1821

JOB |

Energies

Energy Value Units
SCF Done: -1397.25140993 Eh
Zero-point correction 0.439086 Eh
Thermal correction to Energy 0.463124 Eh
Thermal correction to Enthalpy 0.464069 Eh
Thermal correction to Gibbs Free Energy 0.383491 Eh
Sum of electronic and zero-point Energies -1396.812324 Eh
Sum of electronic and thermal Energies -1396.788285 Eh
Sum of electronic and thermal Enthalpies -1396.787341 Eh
Sum of electronic and thermal Free Energies -1396.867919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0752 -3.9175 0.6900 6.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3539 -146.1184 -152.6563 2.7437 -2.2072 4.0490

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