GENERAL INFO

Title: 000248125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6O4
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: -1247.18638138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9004 -0.3449 -0.2394 5.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6555 -152.1848 -144.4914 0.1476 2.3537 1.4168

JOB |

Energies

Energy Value Units
SCF Done: -1247.18639854 Eh
Zero-point correction 0.314490 Eh
Thermal correction to Energy 0.338626 Eh
Thermal correction to Enthalpy 0.339570 Eh
Thermal correction to Gibbs Free Energy 0.258725 Eh
Sum of electronic and zero-point Energies -1246.871908 Eh
Sum of electronic and thermal Energies -1246.847772 Eh
Sum of electronic and thermal Enthalpies -1246.846828 Eh
Sum of electronic and thermal Free Energies -1246.927674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9148 -0.0893 0.0092 5.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2272 -144.6128 -152.4248 -3.7683 0.1073 0.0951

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