GENERAL INFO

Title: 000036827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1307.34910609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0453 -0.0727 -1.5736 5.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2789 -101.5390 -81.2792 0.4049 6.5325 0.9865

JOB |

Energies

Energy Value Units
SCF Done: -1307.34910737 Eh
Zero-point correction 0.106411 Eh
Thermal correction to Energy 0.117943 Eh
Thermal correction to Enthalpy 0.118888 Eh
Thermal correction to Gibbs Free Energy 0.068419 Eh
Sum of electronic and zero-point Energies -1307.242697 Eh
Sum of electronic and thermal Energies -1307.231164 Eh
Sum of electronic and thermal Enthalpies -1307.230220 Eh
Sum of electronic and thermal Free Energies -1307.280688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0078 -0.0781 1.6890 5.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9165 -101.5409 -81.6342 -0.3988 6.7049 -0.9596

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