GENERAL INFO

Title: /vacuum/complexes ncscuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cu 1 N 1 S 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -728.439003026 Eh
Zero-point correction 0.044875 Eh
Thermal correction to Energy 0.052033 Eh
Thermal correction to Enthalpy 0.052977 Eh
Thermal correction to Gibbs Free Energy 0.012788 Eh
Sum of electronic and zero-point Energies -728.394128 Eh
Sum of electronic and thermal Energies -728.386970 Eh
Sum of electronic and thermal Enthalpies -728.386026 Eh
Sum of electronic and thermal Free Energies -728.426215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -1.9578 0.0000 1.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1765 -92.8665 -50.1760 -0.0404 0.0000 0.0000

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