GENERAL INFO

Title: 000081640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 9 S 4
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: -3302.18420536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 -0.0524 0.0230 0.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6099 -253.6380 -206.8016 0.3269 70.6591 -0.1153

JOB |

Energies

Energy Value Units
SCF Done: -3302.18408765 Eh
Zero-point correction 0.396278 Eh
Thermal correction to Energy 0.435059 Eh
Thermal correction to Enthalpy 0.436004 Eh
Thermal correction to Gibbs Free Energy 0.317784 Eh
Sum of electronic and zero-point Energies -3301.787810 Eh
Sum of electronic and thermal Energies -3301.749028 Eh
Sum of electronic and thermal Enthalpies -3301.748084 Eh
Sum of electronic and thermal Free Energies -3301.866304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 0.0520 0.0042 0.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2854 -253.6438 -255.1389 -0.2368 -90.0501 0.1789

Report data Creative Commons License
This HTML file Creative Commons License