GENERAL INFO

Title: 000086533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 8 O 6 S 2
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: -2454.64437813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0017 -0.0003 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0133 -237.7362 -231.6789 1.4460 2.6621 -17.9581

JOB |

Energies

Energy Value Units
SCF Done: -2454.64433256 Eh
Zero-point correction 0.351873 Eh
Thermal correction to Energy 0.385816 Eh
Thermal correction to Enthalpy 0.386760 Eh
Thermal correction to Gibbs Free Energy 0.281144 Eh
Sum of electronic and zero-point Energies -2454.292460 Eh
Sum of electronic and thermal Energies -2454.258517 Eh
Sum of electronic and thermal Enthalpies -2454.257572 Eh
Sum of electronic and thermal Free Energies -2454.363188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0016 0.0003 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9281 -237.4897 -232.0133 -0.4359 -1.8787 -18.1084

Report data Creative Commons License
This HTML file Creative Commons License