GENERAL INFO

Title: 000254840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O6S
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: -1238.75608416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0419 -2.8961 1.8423 3.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3467 -98.9106 -105.9967 -0.3358 0.8594 -6.9516

JOB |

Energies

Energy Value Units
SCF Done: -1238.75602940 Eh
Zero-point correction 0.252741 Eh
Thermal correction to Energy 0.271839 Eh
Thermal correction to Enthalpy 0.272783 Eh
Thermal correction to Gibbs Free Energy 0.204732 Eh
Sum of electronic and zero-point Energies -1238.503289 Eh
Sum of electronic and thermal Energies -1238.484191 Eh
Sum of electronic and thermal Enthalpies -1238.483247 Eh
Sum of electronic and thermal Free Energies -1238.551297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2078 -3.0396 1.3560 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5638 -96.4904 -109.2405 -4.1521 -1.2592 -4.4111

Report data Creative Commons License
This HTML file Creative Commons License