GENERAL INFO

Title: 000178723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 9 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: -1579.54261088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3843 -5.9371 -2.0836 6.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5399 -177.0299 -140.4136 -14.2940 -9.8735 -0.0743

JOB |

Energies

Energy Value Units
SCF Done: -1579.54248155 Eh
Zero-point correction 0.306406 Eh
Thermal correction to Energy 0.330364 Eh
Thermal correction to Enthalpy 0.331308 Eh
Thermal correction to Gibbs Free Energy 0.250389 Eh
Sum of electronic and zero-point Energies -1579.236075 Eh
Sum of electronic and thermal Energies -1579.212117 Eh
Sum of electronic and thermal Enthalpies -1579.211173 Eh
Sum of electronic and thermal Free Energies -1579.292092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3608 -6.3120 -2.3019 6.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7468 -175.7122 -141.2665 11.5649 -8.0944 -5.1277

Report data Creative Commons License
This HTML file Creative Commons License