GENERAL INFO

Title: 000140144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -743.140694184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0532 -0.0955 1.4302 7.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0547 -48.0754 -62.9805 -0.1057 -0.3216 -3.3795

JOB |

Energies

Energy Value Units
SCF Done: -743.140701087 Eh
Zero-point correction 0.122267 Eh
Thermal correction to Energy 0.130619 Eh
Thermal correction to Enthalpy 0.131563 Eh
Thermal correction to Gibbs Free Energy 0.089289 Eh
Sum of electronic and zero-point Energies -743.018434 Eh
Sum of electronic and thermal Energies -743.010082 Eh
Sum of electronic and thermal Enthalpies -743.009138 Eh
Sum of electronic and thermal Free Energies -743.051412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0656 0.0507 -1.3701 7.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8588 -48.3640 -62.6929 0.2035 -0.5841 3.9004

Report data Creative Commons License
This HTML file Creative Commons License