GENERAL INFO

Title: /vacuum/complexes sznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 N 1 S 1 Zn 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -681.916671542 Eh
Zero-point correction 0.040122 Eh
Thermal correction to Energy 0.045347 Eh
Thermal correction to Enthalpy 0.046291 Eh
Thermal correction to Gibbs Free Energy 0.011403 Eh
Sum of electronic and zero-point Energies -681.876549 Eh
Sum of electronic and thermal Energies -681.871324 Eh
Sum of electronic and thermal Enthalpies -681.870380 Eh
Sum of electronic and thermal Free Energies -681.905268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 11.4909 0.0000 11.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4990 -27.6255 -35.5012 -0.0087 0.0000 0.0000

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