GENERAL INFO

Title: 000069220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -595.420531961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6622 -1.4482 -1.0862 1.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7048 -48.3114 -47.5522 -2.0353 0.9195 -2.1822

JOB |

Energies

Energy Value Units
SCF Done: -595.420502696 Eh
Zero-point correction 0.156301 Eh
Thermal correction to Energy 0.165207 Eh
Thermal correction to Enthalpy 0.166151 Eh
Thermal correction to Gibbs Free Energy 0.122822 Eh
Sum of electronic and zero-point Energies -595.264202 Eh
Sum of electronic and thermal Energies -595.255296 Eh
Sum of electronic and thermal Enthalpies -595.254352 Eh
Sum of electronic and thermal Free Energies -595.297681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6589 -1.5815 0.8831 1.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6787 -48.0554 -46.9638 1.7493 1.1965 1.7024

Report data Creative Commons License
This HTML file Creative Commons License