GENERAL INFO

Title: 000126243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 5 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: -1191.05382836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4799 1.5139 -0.0300 7.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5694 -98.5081 -105.8620 1.8866 5.1358 8.5661

JOB |

Energies

Energy Value Units
SCF Done: -1191.05378935 Eh
Zero-point correction 0.139830 Eh
Thermal correction to Energy 0.155100 Eh
Thermal correction to Enthalpy 0.156045 Eh
Thermal correction to Gibbs Free Energy 0.094749 Eh
Sum of electronic and zero-point Energies -1190.913960 Eh
Sum of electronic and thermal Energies -1190.898689 Eh
Sum of electronic and thermal Enthalpies -1190.897745 Eh
Sum of electronic and thermal Free Energies -1190.959040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3547 1.8785 0.7900 7.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6240 -104.2110 -100.8575 -0.0433 4.4963 8.8862

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