GENERAL INFO

Title: 000286908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O10S2
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: -2387.71213014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6138 4.5923 -0.5001 4.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5114 -200.2384 -230.3679 4.4369 -24.1797 3.4430

JOB |

Energies

Energy Value Units
SCF Done: -2387.71203609 Eh
Zero-point correction 0.307255 Eh
Thermal correction to Energy 0.338679 Eh
Thermal correction to Enthalpy 0.339623 Eh
Thermal correction to Gibbs Free Energy 0.239400 Eh
Sum of electronic and zero-point Energies -2387.404781 Eh
Sum of electronic and thermal Energies -2387.373358 Eh
Sum of electronic and thermal Enthalpies -2387.372413 Eh
Sum of electronic and thermal Free Energies -2387.472636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 3.9540 1.8892 4.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7321 -205.2429 -220.4305 8.9149 -21.6824 9.9775

Report data Creative Commons License
This HTML file Creative Commons License