GENERAL INFO

Title: 000190121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 6 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: -1236.39751991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5231 1.6930 -1.2192 9.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4107 -96.2759 -112.9495 -17.9022 -6.7996 -3.1547

JOB |

Energies

Energy Value Units
SCF Done: -1236.39756026 Eh
Zero-point correction 0.207812 Eh
Thermal correction to Energy 0.225710 Eh
Thermal correction to Enthalpy 0.226655 Eh
Thermal correction to Gibbs Free Energy 0.162111 Eh
Sum of electronic and zero-point Energies -1236.189749 Eh
Sum of electronic and thermal Energies -1236.171850 Eh
Sum of electronic and thermal Enthalpies -1236.170906 Eh
Sum of electronic and thermal Free Energies -1236.235449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5794 0.3255 1.7815 9.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9166 -91.4667 -112.2179 13.1443 -7.0745 1.3021

Report data Creative Commons License
This HTML file Creative Commons License