GENERAL INFO

Title: /vacuum/metal_frag agnhcb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -373.014871656 Eh
Zero-point correction 0.074159 Eh
Thermal correction to Energy 0.079610 Eh
Thermal correction to Enthalpy 0.080554 Eh
Thermal correction to Gibbs Free Energy 0.043181 Eh
Sum of electronic and zero-point Energies -372.940713 Eh
Sum of electronic and thermal Energies -372.935262 Eh
Sum of electronic and thermal Enthalpies -372.934318 Eh
Sum of electronic and thermal Free Energies -372.971690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6674 -0.0001 0.0001 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1522 -31.8936 -48.2117 -0.0004 -0.0001 0.0001

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