GENERAL INFO

Title: 000225237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N8O4
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: -1357.83967157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0043 0.0294 4.1176 4.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2015 -161.6511 -162.6560 -4.3941 0.0501 -3.3981

JOB |

Energies

Energy Value Units
SCF Done: -1357.83970693 Eh
Zero-point correction 0.349596 Eh
Thermal correction to Energy 0.375720 Eh
Thermal correction to Enthalpy 0.376664 Eh
Thermal correction to Gibbs Free Energy 0.292190 Eh
Sum of electronic and zero-point Energies -1357.490111 Eh
Sum of electronic and thermal Energies -1357.463987 Eh
Sum of electronic and thermal Enthalpies -1357.463043 Eh
Sum of electronic and thermal Free Energies -1357.547517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8234 -4.1270 0.7840 4.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6920 -163.7939 -160.3303 -2.0622 -0.1707 -2.6661

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