GENERAL INFO

Title: 000065788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -1347.94298212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 10.3782 -0.6156 10.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0407 -119.6340 -129.2765 11.8312 -1.8979 0.0438

JOB |

Energies

Energy Value Units
SCF Done: -1347.94297197 Eh
Zero-point correction 0.240253 Eh
Thermal correction to Energy 0.259076 Eh
Thermal correction to Enthalpy 0.260021 Eh
Thermal correction to Gibbs Free Energy 0.192957 Eh
Sum of electronic and zero-point Energies -1347.702719 Eh
Sum of electronic and thermal Energies -1347.683896 Eh
Sum of electronic and thermal Enthalpies -1347.682951 Eh
Sum of electronic and thermal Free Energies -1347.750015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4344 10.3309 -0.5866 10.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6833 -117.3378 -129.2333 10.1109 -1.7704 -0.5423

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