GENERAL INFO

Title: 000259375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6O5
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: -1322.29295504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3485 -3.1689 -2.5592 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0194 -154.3492 -175.5400 2.7292 20.6906 -9.0996

JOB |

Energies

Energy Value Units
SCF Done: -1322.29297645 Eh
Zero-point correction 0.321668 Eh
Thermal correction to Energy 0.344313 Eh
Thermal correction to Enthalpy 0.345257 Eh
Thermal correction to Gibbs Free Energy 0.266132 Eh
Sum of electronic and zero-point Energies -1321.971309 Eh
Sum of electronic and thermal Energies -1321.948663 Eh
Sum of electronic and thermal Enthalpies -1321.947719 Eh
Sum of electronic and thermal Free Energies -1322.026844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7398 -4.0138 0.2299 4.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6493 -165.7637 -157.4235 -18.8323 18.8254 10.2746

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