GENERAL INFO

Title: 000231867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O4S2
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: -2130.86428010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 8.3317 -0.0001 8.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.4806 -188.0108 -193.0506 0.0026 51.1320 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2130.86428029 Eh
Zero-point correction 0.381200 Eh
Thermal correction to Energy 0.411131 Eh
Thermal correction to Enthalpy 0.412075 Eh
Thermal correction to Gibbs Free Energy 0.315337 Eh
Sum of electronic and zero-point Energies -2130.483080 Eh
Sum of electronic and thermal Energies -2130.453150 Eh
Sum of electronic and thermal Enthalpies -2130.452205 Eh
Sum of electronic and thermal Free Energies -2130.548943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 8.3318 0.0000 8.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9512 -186.9148 -192.5801 -0.0004 50.7072 0.0001

Report data Creative Commons License
This HTML file Creative Commons License