GENERAL INFO

Title: 000294072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4S
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: -970.932441027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4713 -1.3571 -0.0051 2.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2413 -87.8210 -78.0461 -10.4244 -0.0704 -0.0754

JOB |

Energies

Energy Value Units
SCF Done: -970.932441825 Eh
Zero-point correction 0.163403 Eh
Thermal correction to Energy 0.177519 Eh
Thermal correction to Enthalpy 0.178463 Eh
Thermal correction to Gibbs Free Energy 0.117578 Eh
Sum of electronic and zero-point Energies -970.769039 Eh
Sum of electronic and thermal Energies -970.754923 Eh
Sum of electronic and thermal Enthalpies -970.753979 Eh
Sum of electronic and thermal Free Energies -970.814864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4854 1.3310 0.0149 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0489 -87.8409 -78.0464 -10.4252 -0.0864 -0.0904

Report data Creative Commons License
This HTML file Creative Commons License