GENERAL INFO

Title: 000285618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O5S2
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: -1786.40309362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 4.2516 3.4176 5.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8448 -161.6206 -138.4283 -20.1895 24.3156 5.9983

JOB |

Energies

Energy Value Units
SCF Done: -1786.40309351 Eh
Zero-point correction 0.300018 Eh
Thermal correction to Energy 0.325524 Eh
Thermal correction to Enthalpy 0.326469 Eh
Thermal correction to Gibbs Free Energy 0.238931 Eh
Sum of electronic and zero-point Energies -1786.103076 Eh
Sum of electronic and thermal Energies -1786.077569 Eh
Sum of electronic and thermal Enthalpies -1786.076625 Eh
Sum of electronic and thermal Free Energies -1786.164163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0044 4.1871 3.4718 5.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1922 -161.2532 -138.6536 -22.1151 23.4943 4.5054

Report data Creative Commons License
This HTML file Creative Commons License