GENERAL INFO

Title: /vacuum/complexes smecuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Cu 1 S 1
Calculation type: Single point Structure
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: -675.463210205 Eh
Zero-point correction 0.072325 Eh
Thermal correction to Energy 0.080036 Eh
Thermal correction to Enthalpy 0.080980 Eh
Thermal correction to Gibbs Free Energy 0.038500 Eh
Sum of electronic and zero-point Energies -675.390885 Eh
Sum of electronic and thermal Energies -675.383175 Eh
Sum of electronic and thermal Enthalpies -675.382230 Eh
Sum of electronic and thermal Free Energies -675.424710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8635 1.8181 -0.0016 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2158 -49.1336 -48.6431 -6.3691 -0.0020 -0.0024

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