GENERAL INFO

Title: /vacuum/complexes tiofenocucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -843.240396912 Eh
Zero-point correction 0.075462 Eh
Thermal correction to Energy 0.084377 Eh
Thermal correction to Enthalpy 0.085322 Eh
Thermal correction to Gibbs Free Energy 0.039039 Eh
Sum of electronic and zero-point Energies -843.164935 Eh
Sum of electronic and thermal Energies -843.156020 Eh
Sum of electronic and thermal Enthalpies -843.155075 Eh
Sum of electronic and thermal Free Energies -843.201358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4576 -0.0020 -1.4145 10.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1491 -53.5144 -60.7658 0.0164 11.4288 -0.0110

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