GENERAL INFO

Title: /vacuum/complexes hagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 5 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -373.826666641 Eh
Zero-point correction 0.079751 Eh
Thermal correction to Energy 0.085880 Eh
Thermal correction to Enthalpy 0.086824 Eh
Thermal correction to Gibbs Free Energy 0.048148 Eh
Sum of electronic and zero-point Energies -373.746916 Eh
Sum of electronic and thermal Energies -373.740787 Eh
Sum of electronic and thermal Enthalpies -373.739842 Eh
Sum of electronic and thermal Free Energies -373.778519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2980 0.0000 -0.0004 9.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8916 -39.7545 -54.4304 0.0000 -0.0031 0.0000

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