GENERAL INFO

Title: 000109713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1216.35476149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6814 4.6011 -1.3332 7.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8196 -107.4646 -117.9616 16.5722 11.3311 1.3989

JOB |

Energies

Energy Value Units
SCF Done: -1216.35474095 Eh
Zero-point correction 0.208209 Eh
Thermal correction to Energy 0.225699 Eh
Thermal correction to Enthalpy 0.226643 Eh
Thermal correction to Gibbs Free Energy 0.161096 Eh
Sum of electronic and zero-point Energies -1216.146531 Eh
Sum of electronic and thermal Energies -1216.129042 Eh
Sum of electronic and thermal Enthalpies -1216.128098 Eh
Sum of electronic and thermal Free Energies -1216.193645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8033 4.4196 1.4191 7.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5379 -107.9441 -118.1823 -18.4927 10.9033 -0.8795

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