GENERAL INFO

Title: 000257970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161401
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: -1309.57981766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4006 -4.0000 1.7303 4.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1712 -130.5445 -117.2864 -32.6939 -9.1208 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -1309.57976386 Eh
Zero-point correction 0.228579 Eh
Thermal correction to Energy 0.246964 Eh
Thermal correction to Enthalpy 0.247908 Eh
Thermal correction to Gibbs Free Energy 0.178976 Eh
Sum of electronic and zero-point Energies -1309.351185 Eh
Sum of electronic and thermal Energies -1309.332800 Eh
Sum of electronic and thermal Enthalpies -1309.331856 Eh
Sum of electronic and thermal Free Energies -1309.400787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8759 3.6543 1.7679 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5264 -138.2682 -117.4797 -33.3305 9.1472 2.3171

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