GENERAL INFO

Title: cp6-nme2omeoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H9NO4Os
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -679.630953728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7979 1.7922 -0.0002 11.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4623 -38.3501 -80.3804 7.7559 -0.0010 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -679.630953728 Eh
Zero-point correction 0.152190 Eh
Thermal correction to Energy 0.167203 Eh
Thermal correction to Enthalpy 0.168147 Eh
Thermal correction to Gibbs Free Energy 0.105464 Eh
Sum of electronic and zero-point Energies -679.478764 Eh
Sum of electronic and thermal Energies -679.463751 Eh
Sum of electronic and thermal Enthalpies -679.462807 Eh
Sum of electronic and thermal Free Energies -679.525490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7979 1.7922 -0.0002 11.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4623 -38.3501 -80.3804 7.7559 -0.0010 0.0008

Report data Creative Commons License
This HTML file Creative Commons License