GENERAL INFO

Title: /vacuum/complexes ncsznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 2 S 1 Zn 1
Calculation type: Single point Structure
Method(s): B3LYP - 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: -774.531741931 Eh
Zero-point correction 0.050108 Eh
Thermal correction to Energy 0.057285 Eh
Thermal correction to Enthalpy 0.058229 Eh
Thermal correction to Gibbs Free Energy 0.016754 Eh
Sum of electronic and zero-point Energies -774.481634 Eh
Sum of electronic and thermal Energies -774.474457 Eh
Sum of electronic and thermal Enthalpies -774.473513 Eh
Sum of electronic and thermal Free Energies -774.514988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4300 1.4112 -0.0005 12.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
1.4940 -39.6686 -39.5137 1.5833 0.0050 0.0018

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