GENERAL INFO

Title: /vacuum/complexes tiofenoconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 19 Co 1 N 5 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.749846047 Eh
Zero-point correction 0.270982 Eh
Thermal correction to Energy 0.288156 Eh
Thermal correction to Enthalpy 0.289101 Eh
Thermal correction to Gibbs Free Energy 0.227605 Eh
Sum of electronic and zero-point Energies -980.478864 Eh
Sum of electronic and thermal Energies -980.461690 Eh
Sum of electronic and thermal Enthalpies -980.460746 Eh
Sum of electronic and thermal Free Energies -980.522241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8424 -0.0354 2.3975 8.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7308 -33.5260 -44.6155 -0.0453 5.4019 0.0957

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