GENERAL INFO

Title: 000210294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 O 3 S 2
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: -1781.83112296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5297 -4.8839 2.3173 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4071 -164.5542 -166.1497 -23.3751 10.4597 8.2374

JOB |

Energies

Energy Value Units
SCF Done: -1781.83088882 Eh
Zero-point correction 0.508539 Eh
Thermal correction to Energy 0.537060 Eh
Thermal correction to Enthalpy 0.538004 Eh
Thermal correction to Gibbs Free Energy 0.444888 Eh
Sum of electronic and zero-point Energies -1781.322350 Eh
Sum of electronic and thermal Energies -1781.293829 Eh
Sum of electronic and thermal Enthalpies -1781.292885 Eh
Sum of electronic and thermal Free Energies -1781.386001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5821 -5.3201 0.9282 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7799 -164.7186 -161.6829 -24.5522 3.7631 6.7791

Report data Creative Commons License
This HTML file Creative Commons License