GENERAL INFO

Title: 000265527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O2
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: -793.675980058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4849 -4.2435 -3.1825 5.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1570 -88.6018 -96.5313 8.9619 7.0085 10.0516

JOB |

Energies

Energy Value Units
SCF Done: -793.675976230 Eh
Zero-point correction 0.202139 Eh
Thermal correction to Energy 0.216487 Eh
Thermal correction to Enthalpy 0.217431 Eh
Thermal correction to Gibbs Free Energy 0.160045 Eh
Sum of electronic and zero-point Energies -793.473838 Eh
Sum of electronic and thermal Energies -793.459489 Eh
Sum of electronic and thermal Enthalpies -793.458545 Eh
Sum of electronic and thermal Free Energies -793.515931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 5.3219 0.0027 5.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5838 -81.9677 -103.3268 -11.0866 0.0065 0.0081

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