GENERAL INFO

Title: 000298939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O7
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: -1244.02677275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8121 1.4807 -1.5692 2.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8407 -136.4893 -140.8392 1.5440 12.9588 -1.8214

JOB |

Energies

Energy Value Units
SCF Done: -1244.02676790 Eh
Zero-point correction 0.207584 Eh
Thermal correction to Energy 0.227937 Eh
Thermal correction to Enthalpy 0.228881 Eh
Thermal correction to Gibbs Free Energy 0.154830 Eh
Sum of electronic and zero-point Energies -1243.819184 Eh
Sum of electronic and thermal Energies -1243.798831 Eh
Sum of electronic and thermal Enthalpies -1243.797887 Eh
Sum of electronic and thermal Free Energies -1243.871938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8964 -1.7506 1.2023 2.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5886 -140.2672 -137.3000 -13.8056 1.3944 -1.5184

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