GENERAL INFO

Title: 000228199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N6O8S3
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: -2659.18511292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0598 -0.7938 0.3719 0.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0936 -224.4434 -205.6426 -2.1170 4.1630 10.0913

JOB |

Energies

Energy Value Units
SCF Done: -2659.18509705 Eh
Zero-point correction 0.205123 Eh
Thermal correction to Energy 0.232876 Eh
Thermal correction to Enthalpy 0.233820 Eh
Thermal correction to Gibbs Free Energy 0.139698 Eh
Sum of electronic and zero-point Energies -2658.979974 Eh
Sum of electronic and thermal Energies -2658.952221 Eh
Sum of electronic and thermal Enthalpies -2658.951277 Eh
Sum of electronic and thermal Free Energies -2659.045399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -0.8778 -0.0325 0.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.3875 -229.0131 -201.1714 0.1476 -1.6085 0.0397

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