GENERAL INFO

Title: /vacuum/complexes shznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.298258729 Eh
Zero-point correction 0.048438 Eh
Thermal correction to Energy 0.054429 Eh
Thermal correction to Enthalpy 0.055373 Eh
Thermal correction to Gibbs Free Energy 0.018299 Eh
Sum of electronic and zero-point Energies -682.249820 Eh
Sum of electronic and thermal Energies -682.243830 Eh
Sum of electronic and thermal Enthalpies -682.242886 Eh
Sum of electronic and thermal Free Energies -682.279960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7538 0.9145 -0.0037 7.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9525 -27.3782 -31.3412 2.7199 0.0088 -0.0002

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