GENERAL INFO

Title: imnme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8N2O3Os
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: -620.523359111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0667 -0.1360 -0.0566 12.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7689 -43.8943 -76.3274 -0.2319 0.4447 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -620.523359111 Eh
Zero-point correction 0.139560 Eh
Thermal correction to Energy 0.151434 Eh
Thermal correction to Enthalpy 0.152378 Eh
Thermal correction to Gibbs Free Energy 0.099477 Eh
Sum of electronic and zero-point Energies -620.383799 Eh
Sum of electronic and thermal Energies -620.371925 Eh
Sum of electronic and thermal Enthalpies -620.370981 Eh
Sum of electronic and thermal Free Energies -620.423882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0667 -0.1360 -0.0566 12.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7689 -43.8943 -76.3274 -0.2319 0.4447 -0.0073

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