GENERAL INFO

Title: /vacuum/complexes tiofenoznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 N 1 S 1 Zn 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -836.091022553 Eh
Zero-point correction 0.106982 Eh
Thermal correction to Energy 0.116042 Eh
Thermal correction to Enthalpy 0.116986 Eh
Thermal correction to Gibbs Free Energy 0.069495 Eh
Sum of electronic and zero-point Energies -835.984040 Eh
Sum of electronic and thermal Energies -835.974980 Eh
Sum of electronic and thermal Enthalpies -835.974036 Eh
Sum of electronic and thermal Free Energies -836.021527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6222 -0.0480 2.5374 7.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
7.0648 -38.3339 -42.4410 -0.0379 1.4522 0.0712

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