GENERAL INFO

Title: /vacuum/complexes sznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -665.339565189 Eh
Zero-point correction 0.036201 Eh
Thermal correction to Energy 0.041164 Eh
Thermal correction to Enthalpy 0.042109 Eh
Thermal correction to Gibbs Free Energy 0.008143 Eh
Sum of electronic and zero-point Energies -665.303365 Eh
Sum of electronic and thermal Energies -665.298401 Eh
Sum of electronic and thermal Enthalpies -665.297457 Eh
Sum of electronic and thermal Free Energies -665.331422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 6.0584 0.0000 6.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6463 -62.3074 -41.6466 -0.0024 0.0000 0.0000

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