GENERAL INFO

Title: 000238950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO4S
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: -1253.27837082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3923 0.6441 0.2352 5.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2470 -109.5826 -109.0531 24.1784 6.8367 0.4395

JOB |

Energies

Energy Value Units
SCF Done: -1253.27834115 Eh
Zero-point correction 0.193609 Eh
Thermal correction to Energy 0.210110 Eh
Thermal correction to Enthalpy 0.211054 Eh
Thermal correction to Gibbs Free Energy 0.146761 Eh
Sum of electronic and zero-point Energies -1253.084733 Eh
Sum of electronic and thermal Energies -1253.068231 Eh
Sum of electronic and thermal Enthalpies -1253.067287 Eh
Sum of electronic and thermal Free Energies -1253.131581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4043 0.5867 0.0259 5.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0527 -122.2074 -109.3213 -28.9352 -0.1566 0.0403

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