GENERAL INFO

Title: 000185589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3S
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: -1003.84181621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3845 -1.2368 3.5276 6.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9936 -82.8631 -74.8241 -2.4131 15.7627 0.5699

JOB |

Energies

Energy Value Units
SCF Done: -1003.84185622 Eh
Zero-point correction 0.142436 Eh
Thermal correction to Energy 0.156785 Eh
Thermal correction to Enthalpy 0.157729 Eh
Thermal correction to Gibbs Free Energy 0.099214 Eh
Sum of electronic and zero-point Energies -1003.699420 Eh
Sum of electronic and thermal Energies -1003.685071 Eh
Sum of electronic and thermal Enthalpies -1003.684127 Eh
Sum of electronic and thermal Free Energies -1003.742643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7108 2.1441 -2.3980 6.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4560 -73.3964 -83.0175 7.7988 -11.0080 -4.1439

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