GENERAL INFO

Title: imme2nme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H12N2O3Os
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: -699.203446681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0878 -0.1632 -0.0002 13.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0283 -53.5135 -88.5643 0.3677 -0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -699.203446681 Eh
Zero-point correction 0.194566 Eh
Thermal correction to Energy 0.210032 Eh
Thermal correction to Enthalpy 0.210976 Eh
Thermal correction to Gibbs Free Energy 0.149327 Eh
Sum of electronic and zero-point Energies -699.008880 Eh
Sum of electronic and thermal Energies -698.993415 Eh
Sum of electronic and thermal Enthalpies -698.992471 Eh
Sum of electronic and thermal Free Energies -699.054120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0878 -0.1632 -0.0002 13.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0283 -53.5135 -88.5643 0.3677 -0.0003 -0.0006

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