GENERAL INFO

Title: /vacuum/complexes h2sznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -666.200598147 Eh
Zero-point correction 0.054324 Eh
Thermal correction to Energy 0.059892 Eh
Thermal correction to Enthalpy 0.060836 Eh
Thermal correction to Gibbs Free Energy 0.024979 Eh
Sum of electronic and zero-point Energies -666.146274 Eh
Sum of electronic and thermal Energies -666.140707 Eh
Sum of electronic and thermal Enthalpies -666.139762 Eh
Sum of electronic and thermal Free Energies -666.175619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7283 0.0000 1.3326 3.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3677 -28.3481 -30.1472 0.0000 -3.7148 0.0000

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