GENERAL INFO

Title: 000129403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1134.28397542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6166 -1.0519 0.9881 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9538 -99.8860 -93.7589 17.5358 3.6941 1.9313

JOB |

Energies

Energy Value Units
SCF Done: -1134.28399002 Eh
Zero-point correction 0.168251 Eh
Thermal correction to Energy 0.183631 Eh
Thermal correction to Enthalpy 0.184576 Eh
Thermal correction to Gibbs Free Energy 0.122051 Eh
Sum of electronic and zero-point Energies -1134.115739 Eh
Sum of electronic and thermal Energies -1134.100359 Eh
Sum of electronic and thermal Enthalpies -1134.099414 Eh
Sum of electronic and thermal Free Energies -1134.161939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5114 1.1912 1.0970 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5005 -98.3868 -94.2427 17.5320 -4.2506 -1.2412

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