GENERAL INFO

Title: simnet2-anti-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H14N2O3Os
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: -700.368368251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8456 4.8023 -0.2225 10.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4066 -50.1014 -85.7364 -0.5973 2.0482 -2.0292

JOB |

Energies

Energy Value Units
SCF Done: -700.368368251 Eh
Zero-point correction 0.218092 Eh
Thermal correction to Energy 0.233269 Eh
Thermal correction to Enthalpy 0.234213 Eh
Thermal correction to Gibbs Free Energy 0.174619 Eh
Sum of electronic and zero-point Energies -700.150276 Eh
Sum of electronic and thermal Energies -700.135100 Eh
Sum of electronic and thermal Enthalpies -700.134156 Eh
Sum of electronic and thermal Free Energies -700.193750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8456 4.8023 -0.2225 10.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4066 -50.1014 -85.7364 -0.5973 2.0482 -2.0292

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