GENERAL INFO

Title: /vacuum/complexes omeagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 N 2 O 1 Ag 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -488.371858144 Eh
Zero-point correction 0.114263 Eh
Thermal correction to Energy 0.123695 Eh
Thermal correction to Enthalpy 0.124639 Eh
Thermal correction to Gibbs Free Energy 0.076590 Eh
Sum of electronic and zero-point Energies -488.257595 Eh
Sum of electronic and thermal Energies -488.248164 Eh
Sum of electronic and thermal Enthalpies -488.247219 Eh
Sum of electronic and thermal Free Energies -488.295268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5674 1.3646 0.5937 10.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1636 -51.6096 -65.8922 3.6830 1.4020 -1.2217

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