GENERAL INFO

Title: 000105322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 8 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: -2995.42845150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.0453 0.0003 1.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4430 -213.3285 -213.7742 0.0013 52.5043 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2995.42854305 Eh
Zero-point correction 0.294124 Eh
Thermal correction to Energy 0.327437 Eh
Thermal correction to Enthalpy 0.328381 Eh
Thermal correction to Gibbs Free Energy 0.224857 Eh
Sum of electronic and zero-point Energies -2995.134419 Eh
Sum of electronic and thermal Energies -2995.101106 Eh
Sum of electronic and thermal Enthalpies -2995.100162 Eh
Sum of electronic and thermal Free Energies -2995.203686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0003 1.0452 1.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5078 -203.7008 -212.7291 49.0559 0.0008 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License