GENERAL INFO

Title: 000094697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1043.08310320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8592 -2.3334 3.8389 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4115 -82.3336 -92.8959 21.2413 18.9892 -2.2130

JOB |

Energies

Energy Value Units
SCF Done: -1043.08310887 Eh
Zero-point correction 0.175871 Eh
Thermal correction to Energy 0.190596 Eh
Thermal correction to Enthalpy 0.191540 Eh
Thermal correction to Gibbs Free Energy 0.133456 Eh
Sum of electronic and zero-point Energies -1042.907238 Eh
Sum of electronic and thermal Energies -1042.892513 Eh
Sum of electronic and thermal Enthalpies -1042.891569 Eh
Sum of electronic and thermal Free Energies -1042.949653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7921 -2.2790 3.9370 5.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7846 -82.4736 -93.3013 21.6181 17.6010 -1.9135

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