GENERAL INFO

Title: 000298259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O8S
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: -1543.67089810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7065 4.4160 -0.6405 5.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8629 -142.7899 -149.1013 7.8599 -13.9059 6.5304

JOB |

Energies

Energy Value Units
SCF Done: -1543.67087126 Eh
Zero-point correction 0.331228 Eh
Thermal correction to Energy 0.355618 Eh
Thermal correction to Enthalpy 0.356562 Eh
Thermal correction to Gibbs Free Energy 0.276914 Eh
Sum of electronic and zero-point Energies -1543.339643 Eh
Sum of electronic and thermal Energies -1543.315253 Eh
Sum of electronic and thermal Enthalpies -1543.314309 Eh
Sum of electronic and thermal Free Energies -1543.393957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6742 3.3475 1.5937 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8560 -154.5639 -137.1673 14.0719 -6.2287 1.6764

Report data Creative Commons License
This HTML file Creative Commons License