GENERAL INFO

Title: 000168530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -704.067962061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3903 0.2458 0.0001 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7142 -53.2534 -50.4960 5.8719 -0.0035 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -704.067963001 Eh
Zero-point correction 0.093654 Eh
Thermal correction to Energy 0.102083 Eh
Thermal correction to Enthalpy 0.103027 Eh
Thermal correction to Gibbs Free Energy 0.059606 Eh
Sum of electronic and zero-point Energies -703.974309 Eh
Sum of electronic and thermal Energies -703.965880 Eh
Sum of electronic and thermal Enthalpies -703.964936 Eh
Sum of electronic and thermal Free Energies -704.008357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 0.2942 0.0002 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7185 -52.9587 -50.4960 6.3340 -0.0019 0.0004

Report data Creative Commons License
This HTML file Creative Commons License