GENERAL INFO

Title: /vacuum/complexes tiofenocro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cr 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -865.711566603 Eh
Zero-point correction 0.078112 Eh
Thermal correction to Energy 0.087618 Eh
Thermal correction to Enthalpy 0.088562 Eh
Thermal correction to Gibbs Free Energy 0.041056 Eh
Sum of electronic and zero-point Energies -865.633455 Eh
Sum of electronic and thermal Energies -865.623949 Eh
Sum of electronic and thermal Enthalpies -865.623004 Eh
Sum of electronic and thermal Free Energies -865.670511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5724 -0.0001 -1.1113 7.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8897 -65.5000 -71.6368 -0.0003 2.7731 0.0006

Report data Creative Commons License
This HTML file Creative Commons License