GENERAL INFO

Title: 000145111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2 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: -939.400789112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 6.6694 0.0008 6.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5669 -106.3850 -92.0113 0.0011 -6.2215 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -939.400784149 Eh
Zero-point correction 0.259948 Eh
Thermal correction to Energy 0.275408 Eh
Thermal correction to Enthalpy 0.276353 Eh
Thermal correction to Gibbs Free Energy 0.219358 Eh
Sum of electronic and zero-point Energies -939.140836 Eh
Sum of electronic and thermal Energies -939.125376 Eh
Sum of electronic and thermal Enthalpies -939.124431 Eh
Sum of electronic and thermal Free Energies -939.181426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -6.6695 0.0001 6.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4290 -104.2492 -92.1496 0.0031 6.0689 0.0011

Report data Creative Commons License
This HTML file Creative Commons License