GENERAL INFO

Title: 000250411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O8S
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: -2036.08261629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7672 5.2206 3.2829 10.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4867 -212.0449 -217.3240 2.0680 5.6898 0.2087

JOB |

Energies

Energy Value Units
SCF Done: -2036.08263841 Eh
Zero-point correction 0.444476 Eh
Thermal correction to Energy 0.478207 Eh
Thermal correction to Enthalpy 0.479151 Eh
Thermal correction to Gibbs Free Energy 0.373133 Eh
Sum of electronic and zero-point Energies -2035.638162 Eh
Sum of electronic and thermal Energies -2035.604432 Eh
Sum of electronic and thermal Enthalpies -2035.603488 Eh
Sum of electronic and thermal Free Energies -2035.709505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4724 8.5238 0.5947 10.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0517 -207.0569 -216.7445 4.0971 3.7853 -1.4107

Report data Creative Commons License
This HTML file Creative Commons License