GENERAL INFO

Title: 000221043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2S
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: -949.663298938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2292 -1.2414 0.3826 1.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0547 -91.4109 -82.6925 -5.6531 1.3206 9.3527

JOB |

Energies

Energy Value Units
SCF Done: -949.663288054 Eh
Zero-point correction 0.141790 Eh
Thermal correction to Energy 0.152663 Eh
Thermal correction to Enthalpy 0.153607 Eh
Thermal correction to Gibbs Free Energy 0.103978 Eh
Sum of electronic and zero-point Energies -949.521498 Eh
Sum of electronic and thermal Energies -949.510625 Eh
Sum of electronic and thermal Enthalpies -949.509681 Eh
Sum of electronic and thermal Free Energies -949.559310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3014 1.2519 0.2868 1.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5958 -91.9007 -81.3124 -6.8331 -1.7050 -8.2827

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