GENERAL INFO

Title: 000270232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N7O4S2
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: -2213.42769851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1869 -3.3174 -6.7345 7.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7058 -190.2093 -209.3829 3.2279 -4.7325 -10.2491

JOB |

Energies

Energy Value Units
SCF Done: -2213.42772854 Eh
Zero-point correction 0.368892 Eh
Thermal correction to Energy 0.399982 Eh
Thermal correction to Enthalpy 0.400926 Eh
Thermal correction to Gibbs Free Energy 0.299683 Eh
Sum of electronic and zero-point Energies -2213.058837 Eh
Sum of electronic and thermal Energies -2213.027747 Eh
Sum of electronic and thermal Enthalpies -2213.026803 Eh
Sum of electronic and thermal Free Energies -2213.128046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 -4.6294 5.9117 7.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0416 -191.7170 -203.5944 -0.7616 -3.1204 10.9795

Report data Creative Commons License
This HTML file Creative Commons License