GENERAL INFO

Title: imnme2nme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H18N4O3Os
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: -888.571915845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0832 -0.2847 -0.5789 18.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4351 -65.1910 -111.3494 -0.6317 -1.7616 0.3662

JOB |

Energies

Energy Value Units
SCF Done: -888.571915845 Eh
Zero-point correction 0.288363 Eh
Thermal correction to Energy 0.308220 Eh
Thermal correction to Enthalpy 0.309164 Eh
Thermal correction to Gibbs Free Energy 0.240329 Eh
Sum of electronic and zero-point Energies -888.283553 Eh
Sum of electronic and thermal Energies -888.263696 Eh
Sum of electronic and thermal Enthalpies -888.262752 Eh
Sum of electronic and thermal Free Energies -888.331587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0832 -0.2847 -0.5789 18.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4351 -65.1910 -111.3494 -0.6317 -1.7616 0.3662

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