GENERAL INFO

Title: 000253883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O6S2
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: -1876.15251149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1259 3.2759 1.2341 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4148 -167.6860 -150.2777 11.9727 4.2344 -21.0753

JOB |

Energies

Energy Value Units
SCF Done: -1876.15245675 Eh
Zero-point correction 0.268085 Eh
Thermal correction to Energy 0.292474 Eh
Thermal correction to Enthalpy 0.293418 Eh
Thermal correction to Gibbs Free Energy 0.213092 Eh
Sum of electronic and zero-point Energies -1875.884372 Eh
Sum of electronic and thermal Energies -1875.859982 Eh
Sum of electronic and thermal Enthalpies -1875.859038 Eh
Sum of electronic and thermal Free Energies -1875.939365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5966 3.1118 -1.4931 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3897 -169.1776 -152.5687 -3.6203 2.6382 22.3441

Report data Creative Commons License
This HTML file Creative Commons License