GENERAL INFO

Title: bimnme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H10N2O3Os
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: -774.203087116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6172 -0.2532 0.0390 12.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1420 -62.9872 -100.7900 0.5382 -0.2408 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -774.203087116 Eh
Zero-point correction 0.185821 Eh
Thermal correction to Energy 0.200701 Eh
Thermal correction to Enthalpy 0.201645 Eh
Thermal correction to Gibbs Free Energy 0.141763 Eh
Sum of electronic and zero-point Energies -774.017267 Eh
Sum of electronic and thermal Energies -774.002386 Eh
Sum of electronic and thermal Enthalpies -774.001442 Eh
Sum of electronic and thermal Free Energies -774.061324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6172 -0.2532 0.0390 12.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1420 -62.9872 -100.7900 0.5382 -0.2408 0.0432

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