GENERAL INFO

Title: /vacuum/complexes cnoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 N 1 O 3 Os 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -408.813044130 Eh
Zero-point correction 0.017420 Eh
Thermal correction to Energy 0.023884 Eh
Thermal correction to Enthalpy 0.024828 Eh
Thermal correction to Gibbs Free Energy -0.014694 Eh
Sum of electronic and zero-point Energies -408.795624 Eh
Sum of electronic and thermal Energies -408.789160 Eh
Sum of electronic and thermal Enthalpies -408.788216 Eh
Sum of electronic and thermal Free Energies -408.827738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 -0.0007 -0.0002 0.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6323 -46.0921 -46.0910 -0.0023 0.0004 -0.0002

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