GENERAL INFO

Title: 000289899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O4
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: -1023.40161662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8638 -0.2072 1.6169 9.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1448 -136.3451 -123.5747 -0.2262 -0.4509 4.0752

JOB |

Energies

Energy Value Units
SCF Done: -1023.40159362 Eh
Zero-point correction 0.281753 Eh
Thermal correction to Energy 0.302646 Eh
Thermal correction to Enthalpy 0.303590 Eh
Thermal correction to Gibbs Free Energy 0.227480 Eh
Sum of electronic and zero-point Energies -1023.119841 Eh
Sum of electronic and thermal Energies -1023.098947 Eh
Sum of electronic and thermal Enthalpies -1023.098003 Eh
Sum of electronic and thermal Free Energies -1023.174114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8364 -0.6827 1.6383 9.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3992 -136.1291 -123.8575 0.9093 0.0179 -4.4573

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