GENERAL INFO

Title: imcn2nme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H6N4O3Os
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: -804.950117856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7333 0.3579 -0.0206 3.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1613 -66.7435 -94.8174 0.4696 0.0487 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -804.950117856 Eh
Zero-point correction 0.135061 Eh
Thermal correction to Energy 0.151088 Eh
Thermal correction to Enthalpy 0.152032 Eh
Thermal correction to Gibbs Free Energy 0.088554 Eh
Sum of electronic and zero-point Energies -804.815057 Eh
Sum of electronic and thermal Energies -804.799030 Eh
Sum of electronic and thermal Enthalpies -804.798086 Eh
Sum of electronic and thermal Free Energies -804.861564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7333 0.3579 -0.0206 3.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1613 -66.7435 -94.8174 0.4696 0.0487 0.0136

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