GENERAL INFO

Title: /vacuum/complexes nh2cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 Cu 1 N 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: -293.271062691 Eh
Zero-point correction 0.057461 Eh
Thermal correction to Energy 0.062657 Eh
Thermal correction to Enthalpy 0.063601 Eh
Thermal correction to Gibbs Free Energy 0.030059 Eh
Sum of electronic and zero-point Energies -293.213601 Eh
Sum of electronic and thermal Energies -293.208406 Eh
Sum of electronic and thermal Enthalpies -293.207462 Eh
Sum of electronic and thermal Free Energies -293.241003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2680 0.0000 -1.1040 1.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3265 -31.6306 -35.4961 0.0000 -3.7212 0.0000

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