GENERAL INFO

Title: 000292284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O6S
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: -1612.09745225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5621 0.6049 0.6388 2.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2536 -166.0918 -163.9231 4.0344 -11.7983 5.4911

JOB |

Energies

Energy Value Units
SCF Done: -1612.09739821 Eh
Zero-point correction 0.260141 Eh
Thermal correction to Energy 0.282876 Eh
Thermal correction to Enthalpy 0.283821 Eh
Thermal correction to Gibbs Free Energy 0.205050 Eh
Sum of electronic and zero-point Energies -1611.837257 Eh
Sum of electronic and thermal Energies -1611.814522 Eh
Sum of electronic and thermal Enthalpies -1611.813578 Eh
Sum of electronic and thermal Free Energies -1611.892348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5637 0.2121 0.8482 2.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6674 -169.9732 -159.2514 11.6642 -8.0115 1.3822

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