GENERAL INFO

Title: 000202778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 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: -1169.84227069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 -3.9510 -1.7604 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8218 -101.5824 -96.6669 2.7010 -2.0303 1.3350

JOB |

Energies

Energy Value Units
SCF Done: -1169.84227017 Eh
Zero-point correction 0.127928 Eh
Thermal correction to Energy 0.142729 Eh
Thermal correction to Enthalpy 0.143673 Eh
Thermal correction to Gibbs Free Energy 0.082169 Eh
Sum of electronic and zero-point Energies -1169.714342 Eh
Sum of electronic and thermal Energies -1169.699541 Eh
Sum of electronic and thermal Enthalpies -1169.698597 Eh
Sum of electronic and thermal Free Energies -1169.760101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5869 -3.9687 1.6785 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2767 -101.5984 -96.5248 -1.8301 -3.2352 -1.7216

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