GENERAL INFO

Title: 000003047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 6 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: -2766.63869281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 2.4767 -0.0039 2.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8136 -204.7228 -198.6540 0.1924 -3.8105 -18.3578

JOB |

Energies

Energy Value Units
SCF Done: -2766.63874434 Eh
Zero-point correction 0.229589 Eh
Thermal correction to Energy 0.259231 Eh
Thermal correction to Enthalpy 0.260175 Eh
Thermal correction to Gibbs Free Energy 0.163664 Eh
Sum of electronic and zero-point Energies -2766.409156 Eh
Sum of electronic and thermal Energies -2766.379513 Eh
Sum of electronic and thermal Enthalpies -2766.378569 Eh
Sum of electronic and thermal Free Energies -2766.475080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0525 -2.4763 0.0196 2.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9000 -204.4678 -198.8810 0.8328 4.0782 18.3310

Report data Creative Commons License
This HTML file Creative Commons License