GENERAL INFO

Title: dpyim-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C11H8N2O3Os
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: -849.240063386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3805 -0.0001 -0.2239 15.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0328 -38.4568 -113.8503 0.0000 1.0990 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -849.240063386 Eh
Zero-point correction 0.177103 Eh
Thermal correction to Energy 0.191032 Eh
Thermal correction to Enthalpy 0.191976 Eh
Thermal correction to Gibbs Free Energy 0.134069 Eh
Sum of electronic and zero-point Energies -849.062960 Eh
Sum of electronic and thermal Energies -849.049031 Eh
Sum of electronic and thermal Enthalpies -849.048087 Eh
Sum of electronic and thermal Free Energies -849.105995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3805 -0.0001 -0.2239 15.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0328 -38.4568 -113.8503 0.0000 1.0990 0.0001

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