GENERAL INFO

Title: 000004874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 5 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: -1044.69115307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3880 -1.8904 1.1069 4.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8837 -78.3348 -88.3000 8.9348 10.0054 -0.7820

JOB |

Energies

Energy Value Units
SCF Done: -1044.69116398 Eh
Zero-point correction 0.143810 Eh
Thermal correction to Energy 0.157582 Eh
Thermal correction to Enthalpy 0.158526 Eh
Thermal correction to Gibbs Free Energy 0.103038 Eh
Sum of electronic and zero-point Energies -1044.547354 Eh
Sum of electronic and thermal Energies -1044.533582 Eh
Sum of electronic and thermal Enthalpies -1044.532638 Eh
Sum of electronic and thermal Free Energies -1044.588126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2413 2.0388 1.3808 4.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1297 -77.4868 -88.0310 9.7193 -8.4511 1.5710

Report data Creative Commons License
This HTML file Creative Commons License