GENERAL INFO

Title: /vacuum/complexes smecro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cr 1 O 3 S 1
Calculation type: Single point Structure
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: -750.940993278 Eh
Zero-point correction 0.049043 Eh
Thermal correction to Energy 0.056799 Eh
Thermal correction to Enthalpy 0.057744 Eh
Thermal correction to Gibbs Free Energy 0.015705 Eh
Sum of electronic and zero-point Energies -750.891950 Eh
Sum of electronic and thermal Energies -750.884194 Eh
Sum of electronic and thermal Enthalpies -750.883250 Eh
Sum of electronic and thermal Free Energies -750.925288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4413 -0.7386 0.0002 3.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7675 -63.5100 -63.6694 2.2110 -0.0018 0.0008

Report data Creative Commons License
This HTML file Creative Commons License