GENERAL INFO

Title: 000230203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141005
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: -1244.02874498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8208 -2.1698 0.3746 6.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2840 -157.5950 -138.2060 0.0692 3.8050 -10.6473

JOB |

Energies

Energy Value Units
SCF Done: -1244.02872784 Eh
Zero-point correction 0.207415 Eh
Thermal correction to Energy 0.227409 Eh
Thermal correction to Enthalpy 0.228353 Eh
Thermal correction to Gibbs Free Energy 0.156373 Eh
Sum of electronic and zero-point Energies -1243.821312 Eh
Sum of electronic and thermal Energies -1243.801319 Eh
Sum of electronic and thermal Enthalpies -1243.800375 Eh
Sum of electronic and thermal Free Energies -1243.872355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6647 2.4811 0.6949 6.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1310 -160.8555 -134.2134 3.8422 -4.4095 4.4562

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