GENERAL INFO

Title: 000086999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1131.77375676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9318 -1.6329 0.3838 5.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0296 -95.4753 -96.0293 5.8945 -8.7936 -2.8482

JOB |

Energies

Energy Value Units
SCF Done: -1131.77377644 Eh
Zero-point correction 0.120035 Eh
Thermal correction to Energy 0.134791 Eh
Thermal correction to Enthalpy 0.135735 Eh
Thermal correction to Gibbs Free Energy 0.075176 Eh
Sum of electronic and zero-point Energies -1131.653742 Eh
Sum of electronic and thermal Energies -1131.638985 Eh
Sum of electronic and thermal Enthalpies -1131.638041 Eh
Sum of electronic and thermal Free Energies -1131.698601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8551 -1.8795 -0.1734 5.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8497 -93.5826 -97.7878 7.8878 -7.3086 -2.3960

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