GENERAL INFO

Title: 000219024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N8O5
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: -1394.79832619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3066 -2.5023 0.9231 5.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7339 -154.1799 -172.2954 18.4495 -16.3735 -3.5224

JOB |

Energies

Energy Value Units
SCF Done: -1394.79835025 Eh
Zero-point correction 0.347277 Eh
Thermal correction to Energy 0.373105 Eh
Thermal correction to Enthalpy 0.374049 Eh
Thermal correction to Gibbs Free Energy 0.288855 Eh
Sum of electronic and zero-point Energies -1394.451073 Eh
Sum of electronic and thermal Energies -1394.425245 Eh
Sum of electronic and thermal Enthalpies -1394.424301 Eh
Sum of electronic and thermal Free Energies -1394.509495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8346 4.0831 -0.9769 5.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1325 -166.1731 -175.9434 -8.8458 5.4486 6.5957

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