GENERAL INFO

Title: 000291170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O3
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: -948.459752367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8857 3.6951 -3.5938 7.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7039 -110.2329 -120.9664 4.7749 3.0569 2.1834

JOB |

Energies

Energy Value Units
SCF Done: -948.459775296 Eh
Zero-point correction 0.282527 Eh
Thermal correction to Energy 0.302246 Eh
Thermal correction to Enthalpy 0.303190 Eh
Thermal correction to Gibbs Free Energy 0.232640 Eh
Sum of electronic and zero-point Energies -948.177249 Eh
Sum of electronic and thermal Energies -948.157529 Eh
Sum of electronic and thermal Enthalpies -948.156585 Eh
Sum of electronic and thermal Free Energies -948.227136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9447 -3.0642 4.0754 7.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0875 -109.2768 -121.8143 -5.7832 -3.8578 0.3324

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