GENERAL INFO

Title: 000264320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O4
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: -1022.36177805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2701 -6.1691 1.5906 7.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7824 -143.3539 -117.6339 -3.3532 1.3254 -4.7126

JOB |

Energies

Energy Value Units
SCF Done: -1022.36170822 Eh
Zero-point correction 0.264423 Eh
Thermal correction to Energy 0.283759 Eh
Thermal correction to Enthalpy 0.284703 Eh
Thermal correction to Gibbs Free Energy 0.213932 Eh
Sum of electronic and zero-point Energies -1022.097285 Eh
Sum of electronic and thermal Energies -1022.077949 Eh
Sum of electronic and thermal Enthalpies -1022.077005 Eh
Sum of electronic and thermal Free Energies -1022.147777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0539 -6.5094 0.1407 7.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2591 -139.9400 -121.4524 2.1149 0.7994 10.8523

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