GENERAL INFO

Title: 000242188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6O4S3
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: -1611.93185763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 5.6259 1.4764 5.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9143 -76.8939 -94.8172 -0.0006 -0.0005 -6.3808

JOB |

Energies

Energy Value Units
SCF Done: -1611.93180188 Eh
Zero-point correction 0.095441 Eh
Thermal correction to Energy 0.107769 Eh
Thermal correction to Enthalpy 0.108713 Eh
Thermal correction to Gibbs Free Energy 0.055025 Eh
Sum of electronic and zero-point Energies -1611.836361 Eh
Sum of electronic and thermal Energies -1611.824033 Eh
Sum of electronic and thermal Enthalpies -1611.823089 Eh
Sum of electronic and thermal Free Energies -1611.876777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.7422 -0.9289 5.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9158 -83.1400 -87.6917 -0.0005 -0.0005 -9.3686

Report data Creative Commons License
This HTML file Creative Commons License