GENERAL INFO

Title: 000099436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3 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: -1044.22579265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0571 -1.2454 -3.5950 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2183 -82.0397 -100.9309 -5.0055 14.9198 -0.7062

JOB |

Energies

Energy Value Units
SCF Done: -1044.22577637 Eh
Zero-point correction 0.194948 Eh
Thermal correction to Energy 0.211196 Eh
Thermal correction to Enthalpy 0.212140 Eh
Thermal correction to Gibbs Free Energy 0.149653 Eh
Sum of electronic and zero-point Energies -1044.030828 Eh
Sum of electronic and thermal Energies -1044.014581 Eh
Sum of electronic and thermal Enthalpies -1044.013636 Eh
Sum of electronic and thermal Free Energies -1044.076123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0951 -0.7374 -3.7115 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2157 -82.3868 -100.2647 -6.9075 13.3428 1.6027

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