GENERAL INFO

Title: 000237924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144071
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: -1003.95937524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7270 6.3645 -0.1329 7.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7139 -90.7353 -82.4786 -3.0556 -0.5258 1.1924

JOB |

Energies

Energy Value Units
SCF Done: -1003.95937462 Eh
Zero-point correction 0.148020 Eh
Thermal correction to Energy 0.161797 Eh
Thermal correction to Enthalpy 0.162741 Eh
Thermal correction to Gibbs Free Energy 0.105715 Eh
Sum of electronic and zero-point Energies -1003.811354 Eh
Sum of electronic and thermal Energies -1003.797578 Eh
Sum of electronic and thermal Enthalpies -1003.796634 Eh
Sum of electronic and thermal Free Energies -1003.853659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7693 -6.8370 0.0258 7.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4169 -95.4934 -82.5533 -0.2066 0.0081 -0.0243

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