GENERAL INFO

Title: 000110061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 6 S 2
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: -1570.55392607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0292 -3.4891 -0.5498 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0497 -88.4831 -119.3164 -4.1385 0.4616 -3.2811

JOB |

Energies

Energy Value Units
SCF Done: -1570.55393414 Eh
Zero-point correction 0.120219 Eh
Thermal correction to Energy 0.135472 Eh
Thermal correction to Enthalpy 0.136417 Eh
Thermal correction to Gibbs Free Energy 0.077775 Eh
Sum of electronic and zero-point Energies -1570.433715 Eh
Sum of electronic and thermal Energies -1570.418462 Eh
Sum of electronic and thermal Enthalpies -1570.417517 Eh
Sum of electronic and thermal Free Energies -1570.476159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9511 3.5227 -0.8305 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7189 -87.8607 -119.6779 -4.9839 0.0287 0.9680

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