GENERAL INFO

Title: 000226991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O4S
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: -1402.94074329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1758 -6.4057 2.9718 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6841 -111.2551 -136.8540 30.5673 -15.2775 11.2395

JOB |

Energies

Energy Value Units
SCF Done: -1402.94076266 Eh
Zero-point correction 0.251296 Eh
Thermal correction to Energy 0.272070 Eh
Thermal correction to Enthalpy 0.273014 Eh
Thermal correction to Gibbs Free Energy 0.198524 Eh
Sum of electronic and zero-point Energies -1402.689467 Eh
Sum of electronic and thermal Energies -1402.668692 Eh
Sum of electronic and thermal Enthalpies -1402.667748 Eh
Sum of electronic and thermal Free Energies -1402.742238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9604 6.2196 -3.4120 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3536 -110.9144 -138.4917 -28.7347 16.4637 9.8860

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