GENERAL INFO

Title: 000272971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO5S
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: -1367.55808127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2572 -6.2815 -1.4240 7.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6549 -140.5154 -133.7849 0.3016 33.3166 -0.1875

JOB |

Energies

Energy Value Units
SCF Done: -1367.55806759 Eh
Zero-point correction 0.221890 Eh
Thermal correction to Energy 0.241190 Eh
Thermal correction to Enthalpy 0.242134 Eh
Thermal correction to Gibbs Free Energy 0.172126 Eh
Sum of electronic and zero-point Energies -1367.336178 Eh
Sum of electronic and thermal Energies -1367.316878 Eh
Sum of electronic and thermal Enthalpies -1367.315934 Eh
Sum of electronic and thermal Free Energies -1367.385941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2576 2.9655 -5.7182 7.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2119 -134.8552 -137.2374 -25.0682 -22.5944 3.7318

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