GENERAL INFO

Title: /vacuum/complexes nh2mno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Mn 1 N 1 O 3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -385.907752856 Eh
Zero-point correction 0.036055 Eh
Thermal correction to Energy 0.041729 Eh
Thermal correction to Enthalpy 0.042673 Eh
Thermal correction to Gibbs Free Energy 0.006861 Eh
Sum of electronic and zero-point Energies -385.871698 Eh
Sum of electronic and thermal Energies -385.866024 Eh
Sum of electronic and thermal Enthalpies -385.865080 Eh
Sum of electronic and thermal Free Energies -385.900892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8405 -0.0005 1.1344 3.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6218 -37.9982 -40.8616 -0.0011 3.4166 -0.0019

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