GENERAL INFO

Title: 000262485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO4S
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: -1567.17140383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9345 -4.5929 0.9188 5.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2454 -157.7073 -166.1180 -17.3678 17.3291 19.9895

JOB |

Energies

Energy Value Units
SCF Done: -1567.17131809 Eh
Zero-point correction 0.412472 Eh
Thermal correction to Energy 0.440684 Eh
Thermal correction to Enthalpy 0.441628 Eh
Thermal correction to Gibbs Free Energy 0.348449 Eh
Sum of electronic and zero-point Energies -1566.758846 Eh
Sum of electronic and thermal Energies -1566.730634 Eh
Sum of electronic and thermal Enthalpies -1566.729690 Eh
Sum of electronic and thermal Free Energies -1566.822869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 -4.8715 1.3951 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0720 -142.8467 -164.8688 -7.7383 23.2411 9.9450

Report data Creative Commons License
This HTML file Creative Commons License