GENERAL INFO

Title: 000198367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 4 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: -1115.78782103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1229 10.0784 0.9742 10.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0405 -99.7800 -102.0334 -9.3494 -4.9338 2.1771

JOB |

Energies

Energy Value Units
SCF Done: -1115.78781330 Eh
Zero-point correction 0.135771 Eh
Thermal correction to Energy 0.149027 Eh
Thermal correction to Enthalpy 0.149971 Eh
Thermal correction to Gibbs Free Energy 0.095191 Eh
Sum of electronic and zero-point Energies -1115.652042 Eh
Sum of electronic and thermal Energies -1115.638786 Eh
Sum of electronic and thermal Enthalpies -1115.637842 Eh
Sum of electronic and thermal Free Energies -1115.692622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2172 -10.2736 -0.0436 10.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3584 -96.2054 -102.5050 -7.3667 3.9840 -1.0234

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