GENERAL INFO

Title: 000108527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 11 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: -3012.93747466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8811 4.1113 0.9663 4.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.0876 -244.6806 -232.0682 20.1962 64.4815 12.5890

JOB |

Energies

Energy Value Units
SCF Done: -3012.93734737 Eh
Zero-point correction 0.410215 Eh
Thermal correction to Energy 0.451161 Eh
Thermal correction to Enthalpy 0.452105 Eh
Thermal correction to Gibbs Free Energy 0.328239 Eh
Sum of electronic and zero-point Energies -3012.527132 Eh
Sum of electronic and thermal Energies -3012.486187 Eh
Sum of electronic and thermal Enthalpies -3012.485242 Eh
Sum of electronic and thermal Free Energies -3012.609108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9372 3.3670 -2.5293 4.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.5333 -219.2807 -251.5769 59.2371 22.6208 6.8219

Report data Creative Commons License
This HTML file Creative Commons License