GENERAL INFO

Title: 000263506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O3
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: -986.469463011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5601 4.7578 6.1540 12.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6069 -132.8017 -126.0280 21.0358 32.8993 -4.0348

JOB |

Energies

Energy Value Units
SCF Done: -986.469406574 Eh
Zero-point correction 0.286127 Eh
Thermal correction to Energy 0.306756 Eh
Thermal correction to Enthalpy 0.307701 Eh
Thermal correction to Gibbs Free Energy 0.234910 Eh
Sum of electronic and zero-point Energies -986.183280 Eh
Sum of electronic and thermal Energies -986.162650 Eh
Sum of electronic and thermal Enthalpies -986.161706 Eh
Sum of electronic and thermal Free Energies -986.234497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5631 6.1812 1.4549 12.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4906 -113.8206 -126.6432 -31.3125 1.5220 -2.9494

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