GENERAL INFO

Title: 000206271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O2S
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: -1319.93540624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7346 1.9334 -2.9724 3.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7652 -149.3850 -145.8620 -5.7254 -1.5262 4.2721

JOB |

Energies

Energy Value Units
SCF Done: -1319.93538929 Eh
Zero-point correction 0.400255 Eh
Thermal correction to Energy 0.424641 Eh
Thermal correction to Enthalpy 0.425585 Eh
Thermal correction to Gibbs Free Energy 0.344433 Eh
Sum of electronic and zero-point Energies -1319.535134 Eh
Sum of electronic and thermal Energies -1319.510748 Eh
Sum of electronic and thermal Enthalpies -1319.509804 Eh
Sum of electronic and thermal Free Energies -1319.590956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 2.2782 -2.6885 3.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9706 -149.9651 -145.5670 -4.5785 -1.6123 3.5296

Report data Creative Commons License
This HTML file Creative Commons License