GENERAL INFO

Title: 000089090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 4 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: -1008.81971059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4560 -1.5404 1.3038 5.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2114 -78.9133 -88.3818 7.1144 8.8622 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1008.81971090 Eh
Zero-point correction 0.166307 Eh
Thermal correction to Energy 0.180982 Eh
Thermal correction to Enthalpy 0.181927 Eh
Thermal correction to Gibbs Free Energy 0.124694 Eh
Sum of electronic and zero-point Energies -1008.653404 Eh
Sum of electronic and thermal Energies -1008.638729 Eh
Sum of electronic and thermal Enthalpies -1008.637784 Eh
Sum of electronic and thermal Free Energies -1008.695017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4040 -1.6018 1.4390 5.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8060 -78.8684 -88.8323 7.2280 8.5168 -0.0345

Report data Creative Commons License
This HTML file Creative Commons License