GENERAL INFO

Title: 000231994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139542
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: -1309.58449289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2923 -4.2885 6.9031 8.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3097 -132.8368 -130.7816 -17.4744 -4.3726 -4.5449

JOB |

Energies

Energy Value Units
SCF Done: -1309.58447146 Eh
Zero-point correction 0.228871 Eh
Thermal correction to Energy 0.247733 Eh
Thermal correction to Enthalpy 0.248677 Eh
Thermal correction to Gibbs Free Energy 0.179055 Eh
Sum of electronic and zero-point Energies -1309.355600 Eh
Sum of electronic and thermal Energies -1309.336738 Eh
Sum of electronic and thermal Enthalpies -1309.335794 Eh
Sum of electronic and thermal Free Energies -1309.405416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5395 7.2642 -3.3153 8.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0047 -125.4632 -131.9672 6.2114 19.6211 0.0310

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