GENERAL INFO

Title: 000282256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4S2
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: -1464.26910378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9626 -3.1405 -4.9733 7.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4614 -126.2238 -115.1643 17.0114 -2.0724 7.6136

JOB |

Energies

Energy Value Units
SCF Done: -1464.26915262 Eh
Zero-point correction 0.228026 Eh
Thermal correction to Energy 0.245357 Eh
Thermal correction to Enthalpy 0.246301 Eh
Thermal correction to Gibbs Free Energy 0.183040 Eh
Sum of electronic and zero-point Energies -1464.041127 Eh
Sum of electronic and thermal Energies -1464.023795 Eh
Sum of electronic and thermal Enthalpies -1464.022851 Eh
Sum of electronic and thermal Free Energies -1464.086112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4228 4.2649 -4.5157 7.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9927 -112.2586 -112.3171 18.6957 1.4626 -3.2161

Report data Creative Commons License
This HTML file Creative Commons License