GENERAL INFO

Title: 000183461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 4 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: -1292.45278697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5416 -0.8869 -1.3991 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7628 -123.0179 -123.3471 19.0410 -6.0167 -2.6967

JOB |

Energies

Energy Value Units
SCF Done: -1292.45275665 Eh
Zero-point correction 0.220104 Eh
Thermal correction to Energy 0.237897 Eh
Thermal correction to Enthalpy 0.238841 Eh
Thermal correction to Gibbs Free Energy 0.173057 Eh
Sum of electronic and zero-point Energies -1292.232653 Eh
Sum of electronic and thermal Energies -1292.214860 Eh
Sum of electronic and thermal Enthalpies -1292.213915 Eh
Sum of electronic and thermal Free Energies -1292.279700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4944 -0.9999 1.4412 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2801 -122.8738 -123.5063 -18.9341 -6.8707 2.3499

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