GENERAL INFO

Title: 000276222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4S
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: -1046.97854093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8695 0.3788 -1.8400 2.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3351 -97.1020 -94.8909 -5.3579 -2.2166 -1.5605

JOB |

Energies

Energy Value Units
SCF Done: -1046.97857379 Eh
Zero-point correction 0.175221 Eh
Thermal correction to Energy 0.189684 Eh
Thermal correction to Enthalpy 0.190628 Eh
Thermal correction to Gibbs Free Energy 0.132475 Eh
Sum of electronic and zero-point Energies -1046.803353 Eh
Sum of electronic and thermal Energies -1046.788890 Eh
Sum of electronic and thermal Enthalpies -1046.787945 Eh
Sum of electronic and thermal Free Energies -1046.846099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 1.2395 1.4643 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5810 -96.4039 -93.8445 6.1889 -4.5777 1.0593

Report data Creative Commons License
This HTML file Creative Commons License