GENERAL INFO

Title: 000221327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O4S
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: -1364.89493031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9608 -4.3088 4.7403 7.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0648 -143.7749 -132.7181 -3.8618 -14.0161 4.9451

JOB |

Energies

Energy Value Units
SCF Done: -1364.89491455 Eh
Zero-point correction 0.243544 Eh
Thermal correction to Energy 0.263785 Eh
Thermal correction to Enthalpy 0.264730 Eh
Thermal correction to Gibbs Free Energy 0.190596 Eh
Sum of electronic and zero-point Energies -1364.651371 Eh
Sum of electronic and thermal Energies -1364.631129 Eh
Sum of electronic and thermal Enthalpies -1364.630185 Eh
Sum of electronic and thermal Free Energies -1364.704318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2242 -3.9174 -4.9048 7.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6050 -141.6299 -133.4580 7.4124 -13.2025 -5.6091

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