GENERAL INFO

Title: 000296057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O5S
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: -1193.30832591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9191 0.5066 4.1907 4.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2304 -99.5166 -109.1321 -13.3975 12.9860 -5.9636

JOB |

Energies

Energy Value Units
SCF Done: -1193.30825596 Eh
Zero-point correction 0.181943 Eh
Thermal correction to Energy 0.199370 Eh
Thermal correction to Enthalpy 0.200314 Eh
Thermal correction to Gibbs Free Energy 0.130596 Eh
Sum of electronic and zero-point Energies -1193.126313 Eh
Sum of electronic and thermal Energies -1193.108886 Eh
Sum of electronic and thermal Enthalpies -1193.107942 Eh
Sum of electronic and thermal Free Energies -1193.177660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7710 -2.4523 -3.5145 4.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2360 -98.0602 -111.3764 16.7156 -1.1780 -4.1413

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