GENERAL INFO

Title: /vacuum/complexes cnnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 8 N 5 Nb 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -373.783467296 Eh
Zero-point correction 0.110459 Eh
Thermal correction to Energy 0.121929 Eh
Thermal correction to Enthalpy 0.122873 Eh
Thermal correction to Gibbs Free Energy 0.074000 Eh
Sum of electronic and zero-point Energies -373.673009 Eh
Sum of electronic and thermal Energies -373.661538 Eh
Sum of electronic and thermal Enthalpies -373.660594 Eh
Sum of electronic and thermal Free Energies -373.709467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2421 -0.0001 0.3134 7.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0680 -54.0513 -52.6781 -0.0025 -0.6896 0.0003

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