GENERAL INFO

Title: spmnme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H12N2O3Os
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: -661.046721600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9903 -0.1514 -1.0262 10.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7162 -52.6776 -80.0865 -0.2476 0.2169 -0.0809

JOB |

Energies

Energy Value Units
SCF Done: -661.046721600 Eh
Zero-point correction 0.191333 Eh
Thermal correction to Energy 0.204703 Eh
Thermal correction to Enthalpy 0.205647 Eh
Thermal correction to Gibbs Free Energy 0.149711 Eh
Sum of electronic and zero-point Energies -660.855389 Eh
Sum of electronic and thermal Energies -660.842018 Eh
Sum of electronic and thermal Enthalpies -660.841074 Eh
Sum of electronic and thermal Free Energies -660.897011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9903 -0.1514 -1.0262 10.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7162 -52.6776 -80.0865 -0.2476 0.2169 -0.0809

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