GENERAL INFO

Title: a124triaznme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C4H7N3O3Os
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: -636.518317823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3941 -1.4429 0.0304 8.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5897 -44.1336 -74.1916 -7.4382 0.2370 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -636.518317823 Eh
Zero-point correction 0.126848 Eh
Thermal correction to Energy 0.138778 Eh
Thermal correction to Enthalpy 0.139722 Eh
Thermal correction to Gibbs Free Energy 0.086581 Eh
Sum of electronic and zero-point Energies -636.391470 Eh
Sum of electronic and thermal Energies -636.379540 Eh
Sum of electronic and thermal Enthalpies -636.378596 Eh
Sum of electronic and thermal Free Energies -636.431737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3941 -1.4429 0.0304 8.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5897 -44.1336 -74.1916 -7.4382 0.2370 0.0183

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