GENERAL INFO

Title: 000223933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N5O6
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: -1224.13951740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2825 4.9650 2.3717 8.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8329 -151.3689 -140.5345 -25.2917 -14.1995 -7.4778

JOB |

Energies

Energy Value Units
SCF Done: -1224.13951861 Eh
Zero-point correction 0.219124 Eh
Thermal correction to Energy 0.239322 Eh
Thermal correction to Enthalpy 0.240266 Eh
Thermal correction to Gibbs Free Energy 0.165978 Eh
Sum of electronic and zero-point Energies -1223.920394 Eh
Sum of electronic and thermal Energies -1223.900196 Eh
Sum of electronic and thermal Enthalpies -1223.899252 Eh
Sum of electronic and thermal Free Energies -1223.973540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7022 -6.1005 -0.0635 8.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0579 -148.2636 -136.6883 27.1394 -0.3311 -0.2017

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