GENERAL INFO

Title: 000230676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O2
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: -792.294845208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9746 -0.4340 2.1819 6.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5001 -86.8626 -104.5185 -6.4364 5.3932 0.8495

JOB |

Energies

Energy Value Units
SCF Done: -792.294853288 Eh
Zero-point correction 0.171105 Eh
Thermal correction to Energy 0.187481 Eh
Thermal correction to Enthalpy 0.188425 Eh
Thermal correction to Gibbs Free Energy 0.124533 Eh
Sum of electronic and zero-point Energies -792.123749 Eh
Sum of electronic and thermal Energies -792.107373 Eh
Sum of electronic and thermal Enthalpies -792.106428 Eh
Sum of electronic and thermal Free Energies -792.170321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9165 1.7630 -1.5914 6.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6741 -87.4697 -101.3799 0.7322 6.3150 7.1992

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