GENERAL INFO

Title: /vacuum/complexes cnrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -584.974557886 Eh
Zero-point correction 0.136968 Eh
Thermal correction to Energy 0.151850 Eh
Thermal correction to Enthalpy 0.152794 Eh
Thermal correction to Gibbs Free Energy 0.096730 Eh
Sum of electronic and zero-point Energies -584.837590 Eh
Sum of electronic and thermal Energies -584.822708 Eh
Sum of electronic and thermal Enthalpies -584.821764 Eh
Sum of electronic and thermal Free Energies -584.877828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2420 0.0002 0.0003 6.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0332 -26.4486 -25.8672 0.0009 -0.0056 -1.4660

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