GENERAL INFO

Title: 000206279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O2S
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: -1398.43714268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6489 0.9674 -3.4860 3.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7488 -161.7300 -161.9346 -0.1548 -0.9434 6.4577

JOB |

Energies

Energy Value Units
SCF Done: -1398.43714946 Eh
Zero-point correction 0.456380 Eh
Thermal correction to Energy 0.483416 Eh
Thermal correction to Enthalpy 0.484360 Eh
Thermal correction to Gibbs Free Energy 0.395670 Eh
Sum of electronic and zero-point Energies -1397.980769 Eh
Sum of electronic and thermal Energies -1397.953733 Eh
Sum of electronic and thermal Enthalpies -1397.952789 Eh
Sum of electronic and thermal Free Energies -1398.041480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8028 0.8812 -3.4319 3.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8447 -161.3313 -161.2619 -4.6288 -0.5666 5.9881

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