GENERAL INFO

Title: 000104400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -897.934593083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9552 0.8189 -0.4897 2.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3134 -80.3860 -77.0673 -1.8130 0.2499 -1.9869

JOB |

Energies

Energy Value Units
SCF Done: -897.934588258 Eh
Zero-point correction 0.189665 Eh
Thermal correction to Energy 0.202616 Eh
Thermal correction to Enthalpy 0.203560 Eh
Thermal correction to Gibbs Free Energy 0.147626 Eh
Sum of electronic and zero-point Energies -897.744923 Eh
Sum of electronic and thermal Energies -897.731972 Eh
Sum of electronic and thermal Enthalpies -897.731028 Eh
Sum of electronic and thermal Free Energies -897.786962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8349 0.9956 0.6107 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7725 -80.2046 -76.3537 3.6237 0.3977 0.4773

Report data Creative Commons License
This HTML file Creative Commons License