GENERAL INFO

Title: 000195992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 8 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: -1470.36833217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3369 1.6402 -1.9843 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4948 -143.4804 -119.5308 6.3835 -18.3575 4.2234

JOB |

Energies

Energy Value Units
SCF Done: -1470.36832454 Eh
Zero-point correction 0.143334 Eh
Thermal correction to Energy 0.161887 Eh
Thermal correction to Enthalpy 0.162831 Eh
Thermal correction to Gibbs Free Energy 0.093254 Eh
Sum of electronic and zero-point Energies -1470.224991 Eh
Sum of electronic and thermal Energies -1470.206438 Eh
Sum of electronic and thermal Enthalpies -1470.205494 Eh
Sum of electronic and thermal Free Energies -1470.275070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4905 -1.8157 1.6098 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7934 -145.2856 -118.8545 -8.9357 16.2314 0.1967

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