GENERAL INFO

Title: 000229197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O6S
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: -1551.94140721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6414 -0.3714 -1.9355 5.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8618 -161.5437 -144.6767 8.8361 2.1086 17.6562

JOB |

Energies

Energy Value Units
SCF Done: -1551.94138537 Eh
Zero-point correction 0.235559 Eh
Thermal correction to Energy 0.257687 Eh
Thermal correction to Enthalpy 0.258631 Eh
Thermal correction to Gibbs Free Energy 0.179023 Eh
Sum of electronic and zero-point Energies -1551.705826 Eh
Sum of electronic and thermal Energies -1551.683698 Eh
Sum of electronic and thermal Enthalpies -1551.682754 Eh
Sum of electronic and thermal Free Energies -1551.762363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6394 -0.3534 -1.9436 5.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8965 -157.7376 -147.8630 10.1242 0.2606 18.6356

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