GENERAL INFO

Title: 000160023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 O 5 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: -1843.75596821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1002 -0.0924 -5.3458 6.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.0515 -187.8806 -194.5662 -28.8925 -7.3917 -1.0202

JOB |

Energies

Energy Value Units
SCF Done: -1843.75594792 Eh
Zero-point correction 0.429413 Eh
Thermal correction to Energy 0.458363 Eh
Thermal correction to Enthalpy 0.459307 Eh
Thermal correction to Gibbs Free Energy 0.366430 Eh
Sum of electronic and zero-point Energies -1843.326535 Eh
Sum of electronic and thermal Energies -1843.297585 Eh
Sum of electronic and thermal Enthalpies -1843.296641 Eh
Sum of electronic and thermal Free Energies -1843.389518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0975 0.0429 5.3481 6.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7663 -190.4623 -194.3663 35.4990 -6.6655 1.6686

Report data Creative Commons License
This HTML file Creative Commons License