GENERAL INFO

Title: 000102661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81880
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: -634.670870235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6611 -1.0066 1.4208 1.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8786 -53.2513 -53.6437 2.6802 -0.7365 2.8782

JOB |

Energies

Energy Value Units
SCF Done: -634.670873698 Eh
Zero-point correction 0.184501 Eh
Thermal correction to Energy 0.194699 Eh
Thermal correction to Enthalpy 0.195644 Eh
Thermal correction to Gibbs Free Energy 0.149060 Eh
Sum of electronic and zero-point Energies -634.486372 Eh
Sum of electronic and thermal Energies -634.476174 Eh
Sum of electronic and thermal Enthalpies -634.475230 Eh
Sum of electronic and thermal Free Energies -634.521814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 -1.0648 1.3129 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1858 -52.7956 -52.9954 2.2445 -0.5037 2.4151

Report data Creative Commons License
This HTML file Creative Commons License