GENERAL INFO

Title: cp4-nme2oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33789
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: -699.132656840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9199 -0.0001 -0.2055 14.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4361 -38.4517 -88.4823 -0.0003 0.6879 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -699.132656840 Eh
Zero-point correction 0.193506 Eh
Thermal correction to Energy 0.210031 Eh
Thermal correction to Enthalpy 0.210975 Eh
Thermal correction to Gibbs Free Energy 0.145989 Eh
Sum of electronic and zero-point Energies -698.939151 Eh
Sum of electronic and thermal Energies -698.922626 Eh
Sum of electronic and thermal Enthalpies -698.921682 Eh
Sum of electronic and thermal Free Energies -698.986668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9199 -0.0001 -0.2055 14.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4361 -38.4517 -88.4823 -0.0003 0.6879 0.0000

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