GENERAL INFO

Title: 000232039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139492
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: -1309.57355425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 1.1233 6.5496 6.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3308 -137.1876 -120.7310 -19.5556 2.1856 -8.8840

JOB |

Energies

Energy Value Units
SCF Done: -1309.57343693 Eh
Zero-point correction 0.228615 Eh
Thermal correction to Energy 0.247704 Eh
Thermal correction to Enthalpy 0.248648 Eh
Thermal correction to Gibbs Free Energy 0.178535 Eh
Sum of electronic and zero-point Energies -1309.344822 Eh
Sum of electronic and thermal Energies -1309.325733 Eh
Sum of electronic and thermal Enthalpies -1309.324789 Eh
Sum of electronic and thermal Free Energies -1309.394902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0653 1.2779 6.5220 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4753 -132.2534 -119.5229 -19.4949 1.4453 -8.4076

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