GENERAL INFO

Title: /vacuum/complexes smek
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 K 1 S 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -466.451816961 Eh
Zero-point correction 0.037584 Eh
Thermal correction to Energy 0.042772 Eh
Thermal correction to Enthalpy 0.043716 Eh
Thermal correction to Gibbs Free Energy 0.007526 Eh
Sum of electronic and zero-point Energies -466.414233 Eh
Sum of electronic and thermal Energies -466.409045 Eh
Sum of electronic and thermal Enthalpies -466.408101 Eh
Sum of electronic and thermal Free Energies -466.444291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0774 3.8653 0.0000 10.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5739 -36.4576 -36.1047 -2.3230 0.0000 0.0000

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