GENERAL INFO

Title: 000253595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O7
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: -1189.89715457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5108 0.2600 1.4695 4.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3267 -155.0304 -125.1355 1.8218 10.7565 2.6600

JOB |

Energies

Energy Value Units
SCF Done: -1189.89718075 Eh
Zero-point correction 0.211919 Eh
Thermal correction to Energy 0.232222 Eh
Thermal correction to Enthalpy 0.233166 Eh
Thermal correction to Gibbs Free Energy 0.160403 Eh
Sum of electronic and zero-point Energies -1189.685262 Eh
Sum of electronic and thermal Energies -1189.664958 Eh
Sum of electronic and thermal Enthalpies -1189.664014 Eh
Sum of electronic and thermal Free Energies -1189.736778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5170 -0.3801 -1.4218 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2340 -154.3587 -125.9936 -2.7741 -10.4322 5.1374

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