GENERAL INFO

Title: 000106346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 12 S 3
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: -2804.62120795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3819 4.9128 1.4990 5.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4355 -225.1410 -220.8964 11.0768 -36.0065 -3.5529

JOB |

Energies

Energy Value Units
SCF Done: -2804.62123269 Eh
Zero-point correction 0.287855 Eh
Thermal correction to Energy 0.320691 Eh
Thermal correction to Enthalpy 0.321635 Eh
Thermal correction to Gibbs Free Energy 0.222185 Eh
Sum of electronic and zero-point Energies -2804.333378 Eh
Sum of electronic and thermal Energies -2804.300542 Eh
Sum of electronic and thermal Enthalpies -2804.299598 Eh
Sum of electronic and thermal Free Energies -2804.399047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6579 -4.6675 2.0761 5.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2036 -225.3575 -245.1248 14.7922 26.3511 -3.9600

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