GENERAL INFO

Title: imnh2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H4N2O3Os
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -541.857136332 Eh
Zero-point correction 0.084012 Eh
Thermal correction to Energy 0.092728 Eh
Thermal correction to Enthalpy 0.093672 Eh
Thermal correction to Gibbs Free Energy 0.047520 Eh
Sum of electronic and zero-point Energies -541.773124 Eh
Sum of electronic and thermal Energies -541.764409 Eh
Sum of electronic and thermal Enthalpies -541.763465 Eh
Sum of electronic and thermal Free Energies -541.809616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0032 0.0003 -0.0731 13.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.9498 -44.4721 -64.5512 0.0002 0.4757 -0.0001

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