GENERAL INFO

Title: 000297959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O8S2
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: -2194.54521699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3482 -0.2464 -10.3178 10.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9395 -203.0334 -188.9497 -8.0757 6.1349 5.0788

JOB |

Energies

Energy Value Units
SCF Done: -2194.54516796 Eh
Zero-point correction 0.287711 Eh
Thermal correction to Energy 0.314723 Eh
Thermal correction to Enthalpy 0.315668 Eh
Thermal correction to Gibbs Free Energy 0.227436 Eh
Sum of electronic and zero-point Energies -2194.257457 Eh
Sum of electronic and thermal Energies -2194.230445 Eh
Sum of electronic and thermal Enthalpies -2194.229500 Eh
Sum of electronic and thermal Free Energies -2194.317732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3378 -2.9067 10.1880 10.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0324 -199.1049 -184.8245 11.9698 -4.9369 -1.1065

Report data Creative Commons License
This HTML file Creative Commons License