GENERAL INFO

Title: /vacuum/ligands smeb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -438.126994622 Eh
Zero-point correction 0.036082 Eh
Thermal correction to Energy 0.039149 Eh
Thermal correction to Enthalpy 0.040093 Eh
Thermal correction to Gibbs Free Energy 0.013491 Eh
Sum of electronic and zero-point Energies -438.090912 Eh
Sum of electronic and thermal Energies -438.087846 Eh
Sum of electronic and thermal Enthalpies -438.086902 Eh
Sum of electronic and thermal Free Energies -438.113503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.8131 3.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4722 -28.4722 -29.9433 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License