GENERAL INFO

Title: 000238000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O4S2
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: -1598.44100951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2866 -1.7070 1.5096 2.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2784 -137.2283 -117.3075 -5.5876 4.5703 2.7688

JOB |

Energies

Energy Value Units
SCF Done: -1598.44096508 Eh
Zero-point correction 0.306057 Eh
Thermal correction to Energy 0.328242 Eh
Thermal correction to Enthalpy 0.329186 Eh
Thermal correction to Gibbs Free Energy 0.252474 Eh
Sum of electronic and zero-point Energies -1598.134908 Eh
Sum of electronic and thermal Energies -1598.112723 Eh
Sum of electronic and thermal Enthalpies -1598.111779 Eh
Sum of electronic and thermal Free Energies -1598.188491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1626 -2.2056 0.6182 2.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6858 -132.5967 -119.3514 -9.7484 0.9722 -4.1545

Report data Creative Commons License
This HTML file Creative Commons License