GENERAL INFO

Title: imf2nme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6F2N2O3Os
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: -818.961836743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3213 0.1220 -0.1646 7.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3557 -52.3247 -83.4172 0.1742 0.3519 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -818.961836743 Eh
Zero-point correction 0.123285 Eh
Thermal correction to Energy 0.137076 Eh
Thermal correction to Enthalpy 0.138020 Eh
Thermal correction to Gibbs Free Energy 0.080421 Eh
Sum of electronic and zero-point Energies -818.838552 Eh
Sum of electronic and thermal Energies -818.824761 Eh
Sum of electronic and thermal Enthalpies -818.823817 Eh
Sum of electronic and thermal Free Energies -818.881416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3213 0.1220 -0.1646 7.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3557 -52.3247 -83.4172 0.1742 0.3519 0.0017

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