GENERAL INFO

Title: 000008851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -713.167574341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 1.8272 -0.3249 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0534 -70.4761 -67.9068 -2.0080 -0.4282 0.1498

JOB |

Energies

Energy Value Units
SCF Done: -713.167639554 Eh
Zero-point correction 0.238760 Eh
Thermal correction to Energy 0.251402 Eh
Thermal correction to Enthalpy 0.252346 Eh
Thermal correction to Gibbs Free Energy 0.201689 Eh
Sum of electronic and zero-point Energies -712.928880 Eh
Sum of electronic and thermal Energies -712.916237 Eh
Sum of electronic and thermal Enthalpies -712.915293 Eh
Sum of electronic and thermal Free Energies -712.965951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1170 -1.8822 -0.0382 1.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6473 -69.3749 -67.9228 -2.3514 0.7470 0.2845

Report data Creative Commons License
This HTML file Creative Commons License