GENERAL INFO

Title: simnh2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H6N2O3Os
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: -543.053267015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1190 -0.0014 -0.0577 10.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8648 -48.1479 -62.5254 0.0034 0.1088 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -543.053267015 Eh
Zero-point correction 0.105957 Eh
Thermal correction to Energy 0.115929 Eh
Thermal correction to Enthalpy 0.116873 Eh
Thermal correction to Gibbs Free Energy 0.068155 Eh
Sum of electronic and zero-point Energies -542.947310 Eh
Sum of electronic and thermal Energies -542.937338 Eh
Sum of electronic and thermal Enthalpies -542.936394 Eh
Sum of electronic and thermal Free Energies -542.985112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1190 -0.0014 -0.0577 10.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8648 -48.1479 -62.5254 0.0034 0.1088 -0.0053

Report data Creative Commons License
This HTML file Creative Commons License