GENERAL INFO

Title: 000235592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO7S2
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: -2031.06902504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1652 5.7848 -2.9502 8.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3599 -182.9454 -177.5706 -17.1779 -12.6643 1.3959

JOB |

Energies

Energy Value Units
SCF Done: -2031.06906493 Eh
Zero-point correction 0.269784 Eh
Thermal correction to Energy 0.295996 Eh
Thermal correction to Enthalpy 0.296940 Eh
Thermal correction to Gibbs Free Energy 0.210196 Eh
Sum of electronic and zero-point Energies -2030.799281 Eh
Sum of electronic and thermal Energies -2030.773069 Eh
Sum of electronic and thermal Enthalpies -2030.772125 Eh
Sum of electronic and thermal Free Energies -2030.858869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3726 -6.4888 2.7609 8.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7300 -176.9978 -177.8230 20.6718 12.2541 2.7972

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