GENERAL INFO

Title: /vacuum/complexes nchrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 11 N 1 O 5 Rh 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -585.049551593 Eh
Zero-point correction 0.147326 Eh
Thermal correction to Energy 0.161890 Eh
Thermal correction to Enthalpy 0.162834 Eh
Thermal correction to Gibbs Free Energy 0.108757 Eh
Sum of electronic and zero-point Energies -584.902225 Eh
Sum of electronic and thermal Energies -584.887662 Eh
Sum of electronic and thermal Enthalpies -584.886718 Eh
Sum of electronic and thermal Free Energies -584.940794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7874 0.2962 0.2125 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
2.7921 -20.1456 -16.8186 -1.2480 -1.0415 2.3790

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