GENERAL INFO

Title: /vacuum/complexes smecunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 12 Cu 1 N 3 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.004035969 Eh
Zero-point correction 0.155394 Eh
Thermal correction to Energy 0.168330 Eh
Thermal correction to Enthalpy 0.169275 Eh
Thermal correction to Gibbs Free Energy 0.113858 Eh
Sum of electronic and zero-point Energies -804.848642 Eh
Sum of electronic and thermal Energies -804.835705 Eh
Sum of electronic and thermal Enthalpies -804.834761 Eh
Sum of electronic and thermal Free Energies -804.890178 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7016 0.0014 -2.1213 5.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5605 -29.5225 -46.8268 -0.0007 -6.6402 0.0021

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