GENERAL INFO

Title: 000225235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N6O3
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: -1134.04294991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6220 -3.7953 1.1377 10.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3500 -135.9043 -137.0146 1.9360 -23.1337 7.5516

JOB |

Energies

Energy Value Units
SCF Done: -1134.04297400 Eh
Zero-point correction 0.307495 Eh
Thermal correction to Energy 0.329394 Eh
Thermal correction to Enthalpy 0.330339 Eh
Thermal correction to Gibbs Free Energy 0.255244 Eh
Sum of electronic and zero-point Energies -1133.735479 Eh
Sum of electronic and thermal Energies -1133.713580 Eh
Sum of electronic and thermal Enthalpies -1133.712635 Eh
Sum of electronic and thermal Free Energies -1133.787730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5138 -3.2817 -2.6458 10.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9337 -130.8106 -142.8387 6.8878 -21.4912 -4.0143

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