GENERAL INFO

Title: 000121840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 3 S 1
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: -1458.90722599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6041 -0.7691 2.4908 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7161 -164.1647 -156.4205 -0.2690 -10.6262 -5.6176

JOB |

Energies

Energy Value Units
SCF Done: -1458.90717180 Eh
Zero-point correction 0.490509 Eh
Thermal correction to Energy 0.521196 Eh
Thermal correction to Enthalpy 0.522140 Eh
Thermal correction to Gibbs Free Energy 0.424945 Eh
Sum of electronic and zero-point Energies -1458.416663 Eh
Sum of electronic and thermal Energies -1458.385976 Eh
Sum of electronic and thermal Enthalpies -1458.385032 Eh
Sum of electronic and thermal Free Energies -1458.482227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7102 0.6652 2.4067 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3732 -163.8512 -156.5159 0.7170 10.2429 6.3745

Report data Creative Commons License
This HTML file Creative Commons License