GENERAL INFO

Title: 000093953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 5 O 2 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: -1674.81688498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1881 -4.3962 1.3090 7.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5791 -191.6966 -193.4874 -5.7273 -26.7722 4.0256

JOB |

Energies

Energy Value Units
SCF Done: -1674.81677636 Eh
Zero-point correction 0.455905 Eh
Thermal correction to Energy 0.484754 Eh
Thermal correction to Enthalpy 0.485698 Eh
Thermal correction to Gibbs Free Energy 0.394438 Eh
Sum of electronic and zero-point Energies -1674.360871 Eh
Sum of electronic and thermal Energies -1674.332022 Eh
Sum of electronic and thermal Enthalpies -1674.331078 Eh
Sum of electronic and thermal Free Energies -1674.422338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1531 -5.3261 -3.7050 7.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1981 -169.5922 -198.1362 22.8618 -14.9788 -4.1550

Report data Creative Commons License
This HTML file Creative Commons License