GENERAL INFO

Title: /vacuum/complexes conbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 8 N 4 Nb 1 O 1
Calculation type: Single point Structure
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: -394.036769560 Eh
Zero-point correction 0.109945 Eh
Thermal correction to Energy 0.121689 Eh
Thermal correction to Enthalpy 0.122633 Eh
Thermal correction to Gibbs Free Energy 0.072954 Eh
Sum of electronic and zero-point Energies -393.926824 Eh
Sum of electronic and thermal Energies -393.915081 Eh
Sum of electronic and thermal Enthalpies -393.914137 Eh
Sum of electronic and thermal Free Energies -393.963815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 -0.0015 0.1676 1.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9077 -45.1533 -45.0581 -0.0041 0.6493 -0.0034

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