GENERAL INFO

Title: /vacuum/complexes shcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 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: -765.697633773 Eh
Zero-point correction 0.126352 Eh
Thermal correction to Energy 0.138085 Eh
Thermal correction to Enthalpy 0.139029 Eh
Thermal correction to Gibbs Free Energy 0.087717 Eh
Sum of electronic and zero-point Energies -765.571281 Eh
Sum of electronic and thermal Energies -765.559549 Eh
Sum of electronic and thermal Enthalpies -765.558605 Eh
Sum of electronic and thermal Free Energies -765.609916 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9784 0.7967 1.6270 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8079 -20.7630 -39.7250 -2.1080 -3.2569 -0.4963

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