GENERAL INFO

Title: /vacuum/ligands shb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -398.824472150 Eh
Zero-point correction 0.005908 Eh
Thermal correction to Energy 0.008269 Eh
Thermal correction to Enthalpy 0.009213 Eh
Thermal correction to Gibbs Free Energy -0.011960 Eh
Sum of electronic and zero-point Energies -398.818564 Eh
Sum of electronic and thermal Energies -398.816203 Eh
Sum of electronic and thermal Enthalpies -398.815259 Eh
Sum of electronic and thermal Free Energies -398.836432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0440 1.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3016 -22.3016 -17.4988 0.0000 0.0000 0.0000

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