GENERAL INFO

Title: 000289832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2O8S2
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: -2507.41549780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -16.0320 0.0057 16.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8501 -239.3505 -209.7933 0.0008 -23.7204 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -2507.41549813 Eh
Zero-point correction 0.407664 Eh
Thermal correction to Energy 0.442957 Eh
Thermal correction to Enthalpy 0.443901 Eh
Thermal correction to Gibbs Free Energy 0.335619 Eh
Sum of electronic and zero-point Energies -2507.007834 Eh
Sum of electronic and thermal Energies -2506.972541 Eh
Sum of electronic and thermal Enthalpies -2506.971597 Eh
Sum of electronic and thermal Free Energies -2507.079880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 16.0320 -0.0293 16.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6601 -236.3271 -209.9831 0.0328 23.8315 0.0607

Report data Creative Commons License
This HTML file Creative Commons License