GENERAL INFO

Title: 000265151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O6S
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: -1457.54010151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1769 1.8067 0.0002 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7139 -154.9021 -118.7357 7.5176 0.0109 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1457.54008610 Eh
Zero-point correction 0.193969 Eh
Thermal correction to Energy 0.211284 Eh
Thermal correction to Enthalpy 0.212228 Eh
Thermal correction to Gibbs Free Energy 0.145493 Eh
Sum of electronic and zero-point Energies -1457.346117 Eh
Sum of electronic and thermal Energies -1457.328802 Eh
Sum of electronic and thermal Enthalpies -1457.327858 Eh
Sum of electronic and thermal Free Energies -1457.394593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1243 1.8393 -0.0004 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9624 -155.0660 -118.7359 -6.4376 0.0184 0.0113

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