GENERAL INFO

Title: 000284263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O4
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: -1137.80984916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2569 2.6320 1.7122 7.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9539 -132.1638 -143.4301 16.1568 -1.0968 -1.8717

JOB |

Energies

Energy Value Units
SCF Done: -1137.80974110 Eh
Zero-point correction 0.304412 Eh
Thermal correction to Energy 0.325566 Eh
Thermal correction to Enthalpy 0.326510 Eh
Thermal correction to Gibbs Free Energy 0.251982 Eh
Sum of electronic and zero-point Energies -1137.505329 Eh
Sum of electronic and thermal Energies -1137.484176 Eh
Sum of electronic and thermal Enthalpies -1137.483231 Eh
Sum of electronic and thermal Free Energies -1137.557759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4482 -2.1638 1.6547 7.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7047 -131.8556 -143.6332 16.9374 -4.4040 -1.1171

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