GENERAL INFO

Title: 000126950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 8 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: -1839.98672827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4437 -1.2221 2.0536 3.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4502 -190.5536 -169.9542 8.3386 18.6099 -15.6537

JOB |

Energies

Energy Value Units
SCF Done: -1839.98671416 Eh
Zero-point correction 0.387505 Eh
Thermal correction to Energy 0.418424 Eh
Thermal correction to Enthalpy 0.419368 Eh
Thermal correction to Gibbs Free Energy 0.320378 Eh
Sum of electronic and zero-point Energies -1839.599209 Eh
Sum of electronic and thermal Energies -1839.568290 Eh
Sum of electronic and thermal Enthalpies -1839.567346 Eh
Sum of electronic and thermal Free Energies -1839.666336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4416 1.0081 2.1684 3.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9471 -192.0594 -167.5608 10.4569 -18.0152 13.3609

Report data Creative Commons License
This HTML file Creative Commons License