GENERAL INFO

Title: 000112878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 4 O 10 S 3
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: -2934.24062967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8874 -4.2431 -3.9858 9.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.9081 -250.5488 -235.0120 -3.5354 7.6835 10.0401

JOB |

Energies

Energy Value Units
SCF Done: -2934.24064781 Eh
Zero-point correction 0.341566 Eh
Thermal correction to Energy 0.379066 Eh
Thermal correction to Enthalpy 0.380010 Eh
Thermal correction to Gibbs Free Energy 0.266769 Eh
Sum of electronic and zero-point Energies -2933.899081 Eh
Sum of electronic and thermal Energies -2933.861582 Eh
Sum of electronic and thermal Enthalpies -2933.860638 Eh
Sum of electronic and thermal Free Energies -2933.973878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4048 -0.4125 6.4112 9.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7039 -243.0702 -238.8672 3.7253 -1.0937 -12.7580

Report data Creative Commons License
This HTML file Creative Commons License