GENERAL INFO

Title: 000289898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O4
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: -1099.41112417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6909 0.0024 -3.5612 9.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9090 -144.4306 -132.4242 4.4147 -4.7743 -6.9864

JOB |

Energies

Energy Value Units
SCF Done: -1099.41108773 Eh
Zero-point correction 0.291991 Eh
Thermal correction to Energy 0.313838 Eh
Thermal correction to Enthalpy 0.314782 Eh
Thermal correction to Gibbs Free Energy 0.237008 Eh
Sum of electronic and zero-point Energies -1099.119096 Eh
Sum of electronic and thermal Energies -1099.097250 Eh
Sum of electronic and thermal Enthalpies -1099.096306 Eh
Sum of electronic and thermal Free Energies -1099.174079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7185 -1.3444 3.2216 9.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4072 -147.5332 -129.1060 -2.6995 -5.9922 0.1142

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