GENERAL INFO

Title: /vacuum/complexes nhcagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 N 4 Ag 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.307822378 Eh
Zero-point correction 0.148628 Eh
Thermal correction to Energy 0.159166 Eh
Thermal correction to Enthalpy 0.160110 Eh
Thermal correction to Gibbs Free Energy 0.108981 Eh
Sum of electronic and zero-point Energies -599.159194 Eh
Sum of electronic and thermal Energies -599.148656 Eh
Sum of electronic and thermal Enthalpies -599.147712 Eh
Sum of electronic and thermal Free Energies -599.198842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.1612 -65.8812 -65.8891 0.0007 -0.0008 0.0000

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