GENERAL INFO

Title: 000258065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4S
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: -1309.57576031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1564 -3.0081 -2.4738 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0602 -126.3740 -119.1650 32.4642 -10.0757 1.2501

JOB |

Energies

Energy Value Units
SCF Done: -1309.57574618 Eh
Zero-point correction 0.228841 Eh
Thermal correction to Energy 0.247814 Eh
Thermal correction to Enthalpy 0.248758 Eh
Thermal correction to Gibbs Free Energy 0.178100 Eh
Sum of electronic and zero-point Energies -1309.346906 Eh
Sum of electronic and thermal Energies -1309.327932 Eh
Sum of electronic and thermal Enthalpies -1309.326988 Eh
Sum of electronic and thermal Free Energies -1309.397646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2259 2.9173 2.5753 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5692 -129.0024 -119.5519 -33.0509 9.6459 2.5098

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