GENERAL INFO

Title: 000008106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 S 1
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: -634.670621431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 0.3590 0.8647 2.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5798 -53.7084 -51.7445 0.1584 3.6303 -1.7857

JOB |

Energies

Energy Value Units
SCF Done: -634.670607512 Eh
Zero-point correction 0.184926 Eh
Thermal correction to Energy 0.195144 Eh
Thermal correction to Enthalpy 0.196089 Eh
Thermal correction to Gibbs Free Energy 0.148701 Eh
Sum of electronic and zero-point Energies -634.485682 Eh
Sum of electronic and thermal Energies -634.475463 Eh
Sum of electronic and thermal Enthalpies -634.474519 Eh
Sum of electronic and thermal Free Energies -634.521906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9787 0.2513 0.9004 2.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5595 -53.4348 -52.0630 -0.6329 3.3323 -1.7770

Report data Creative Commons License
This HTML file Creative Commons License