GENERAL INFO

Title: 000061049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 S 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2965.91344121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5726 0.0583 5.1340 6.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3013 -181.5673 -179.2588 1.5721 15.7652 -10.1158

JOB |

Energies

Energy Value Units
SCF Done: -2965.91349952 Eh
Zero-point correction 0.311806 Eh
Thermal correction to Energy 0.335507 Eh
Thermal correction to Enthalpy 0.336451 Eh
Thermal correction to Gibbs Free Energy 0.252076 Eh
Sum of electronic and zero-point Energies -2965.601694 Eh
Sum of electronic and thermal Energies -2965.577993 Eh
Sum of electronic and thermal Enthalpies -2965.577049 Eh
Sum of electronic and thermal Free Energies -2965.661424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7945 3.0391 3.8785 6.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8476 -174.9892 -165.8362 24.2351 -6.3087 4.9794

Report data Creative Commons License
This HTML file Creative Commons License