GENERAL INFO

Title: 000191630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 7 S 1
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: -1209.73377669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9631 0.9546 -0.3908 8.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3577 -96.3868 -97.6526 -2.4617 3.2435 3.9362

JOB |

Energies

Energy Value Units
SCF Done: -1209.73380559 Eh
Zero-point correction 0.115819 Eh
Thermal correction to Energy 0.130853 Eh
Thermal correction to Enthalpy 0.131797 Eh
Thermal correction to Gibbs Free Energy 0.071484 Eh
Sum of electronic and zero-point Energies -1209.617986 Eh
Sum of electronic and thermal Energies -1209.602953 Eh
Sum of electronic and thermal Enthalpies -1209.602009 Eh
Sum of electronic and thermal Free Energies -1209.662322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9666 -0.9908 0.1598 8.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1687 -97.5814 -96.7140 2.3866 -3.5192 3.9588

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