GENERAL INFO

Title: 000094970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 5 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: -1329.44625199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2422 2.7910 1.2320 10.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5891 -128.2003 -119.9432 -5.6458 -3.9137 -7.9994

JOB |

Energies

Energy Value Units
SCF Done: -1329.44622530 Eh
Zero-point correction 0.215706 Eh
Thermal correction to Energy 0.234189 Eh
Thermal correction to Enthalpy 0.235133 Eh
Thermal correction to Gibbs Free Energy 0.165034 Eh
Sum of electronic and zero-point Energies -1329.230520 Eh
Sum of electronic and thermal Energies -1329.212036 Eh
Sum of electronic and thermal Enthalpies -1329.211092 Eh
Sum of electronic and thermal Free Energies -1329.281191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2252 -0.6015 -3.0469 10.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0625 -115.4934 -131.8220 0.2629 7.9598 -2.6520

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