GENERAL INFO

Title: 000252654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4S
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: -1062.90798688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3759 2.1910 -3.6286 4.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7419 -86.5084 -92.0891 7.9135 12.1888 3.8091

JOB |

Energies

Energy Value Units
SCF Done: -1062.90796484 Eh
Zero-point correction 0.162087 Eh
Thermal correction to Energy 0.176827 Eh
Thermal correction to Enthalpy 0.177771 Eh
Thermal correction to Gibbs Free Energy 0.117805 Eh
Sum of electronic and zero-point Energies -1062.745878 Eh
Sum of electronic and thermal Energies -1062.731138 Eh
Sum of electronic and thermal Enthalpies -1062.730194 Eh
Sum of electronic and thermal Free Energies -1062.790160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4364 1.3682 3.9750 4.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8834 -88.0283 -94.4997 -8.4824 10.5415 -1.0686

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