GENERAL INFO

Title: 000264782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N6O5
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: -1243.61070913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5311 9.5035 4.4216 12.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5283 -138.2956 -161.0917 18.6655 15.7277 7.8680

JOB |

Energies

Energy Value Units
SCF Done: -1243.61082772 Eh
Zero-point correction 0.261066 Eh
Thermal correction to Energy 0.282390 Eh
Thermal correction to Enthalpy 0.283334 Eh
Thermal correction to Gibbs Free Energy 0.208839 Eh
Sum of electronic and zero-point Energies -1243.349761 Eh
Sum of electronic and thermal Energies -1243.328438 Eh
Sum of electronic and thermal Enthalpies -1243.327494 Eh
Sum of electronic and thermal Free Energies -1243.401989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8086 -0.7805 -11.4997 12.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1701 -156.3439 -148.2306 4.3745 28.6161 12.2469

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