GENERAL INFO

Title: 000291849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O6S
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: -1554.41777841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4289 -4.8857 0.6085 7.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1577 -157.5061 -145.0015 5.9714 -3.6982 19.3075

JOB |

Energies

Energy Value Units
SCF Done: -1554.41767253 Eh
Zero-point correction 0.282959 Eh
Thermal correction to Energy 0.306345 Eh
Thermal correction to Enthalpy 0.307289 Eh
Thermal correction to Gibbs Free Energy 0.227951 Eh
Sum of electronic and zero-point Energies -1554.134713 Eh
Sum of electronic and thermal Energies -1554.111327 Eh
Sum of electronic and thermal Enthalpies -1554.110383 Eh
Sum of electronic and thermal Free Energies -1554.189722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7014 2.9186 0.5272 7.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0060 -158.4794 -147.9378 7.8927 -1.9416 -21.1668

Report data Creative Commons License
This HTML file Creative Commons License