GENERAL INFO

Title: 000291838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O6S
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: -1606.07649102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2808 4.4043 -1.2586 8.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9650 -156.3039 -151.3067 -15.4433 8.1959 8.7423

JOB |

Energies

Energy Value Units
SCF Done: -1606.07648287 Eh
Zero-point correction 0.229600 Eh
Thermal correction to Energy 0.252157 Eh
Thermal correction to Enthalpy 0.253101 Eh
Thermal correction to Gibbs Free Energy 0.174049 Eh
Sum of electronic and zero-point Energies -1605.846883 Eh
Sum of electronic and thermal Energies -1605.824326 Eh
Sum of electronic and thermal Enthalpies -1605.823382 Eh
Sum of electronic and thermal Free Energies -1605.902434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0779 4.7202 1.2690 8.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4992 -153.2697 -151.7037 13.4936 8.6613 -8.3853

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