GENERAL INFO

Title: /vacuum/complexes coznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 1 O 1 Zn 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: 2 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -396.320991478 Eh
Zero-point correction 0.047175 Eh
Thermal correction to Energy 0.053095 Eh
Thermal correction to Enthalpy 0.054039 Eh
Thermal correction to Gibbs Free Energy 0.017777 Eh
Sum of electronic and zero-point Energies -396.273817 Eh
Sum of electronic and thermal Energies -396.267897 Eh
Sum of electronic and thermal Enthalpies -396.266952 Eh
Sum of electronic and thermal Free Energies -396.303215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 4.9293 0.0000 4.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4551 9.0613 -22.4550 -0.0117 0.0000 0.0000

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