GENERAL INFO

Title: 000030647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 3 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: -1345.26676232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3626 -0.2385 -1.4754 5.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6390 -87.0019 -96.0760 7.6047 5.9007 -0.2445

JOB |

Energies

Energy Value Units
SCF Done: -1345.26675800 Eh
Zero-point correction 0.109354 Eh
Thermal correction to Energy 0.121745 Eh
Thermal correction to Enthalpy 0.122689 Eh
Thermal correction to Gibbs Free Energy 0.069643 Eh
Sum of electronic and zero-point Energies -1345.157404 Eh
Sum of electronic and thermal Energies -1345.145013 Eh
Sum of electronic and thermal Enthalpies -1345.144069 Eh
Sum of electronic and thermal Free Energies -1345.197115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3923 0.0436 1.3825 5.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7838 -88.5469 -94.5703 -4.1942 7.7873 -2.6109

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