GENERAL INFO

Title: /vacuum/complexes coagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 N 2 O 1 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: -486.373280099 Eh
Zero-point correction 0.081676 Eh
Thermal correction to Energy 0.090058 Eh
Thermal correction to Enthalpy 0.091002 Eh
Thermal correction to Gibbs Free Energy 0.046185 Eh
Sum of electronic and zero-point Energies -486.291604 Eh
Sum of electronic and thermal Energies -486.283222 Eh
Sum of electronic and thermal Enthalpies -486.282278 Eh
Sum of electronic and thermal Free Energies -486.327095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9430 0.0000 0.0008 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7148 -42.6416 -58.7682 -0.0003 -0.0085 0.0007

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