GENERAL INFO

Title: 000223566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O3
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: -1024.61183935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0368 0.4681 -0.0042 6.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6711 -133.4112 -120.6247 0.4842 -0.0190 0.0856

JOB |

Energies

Energy Value Units
SCF Done: -1024.61183933 Eh
Zero-point correction 0.294706 Eh
Thermal correction to Energy 0.314661 Eh
Thermal correction to Enthalpy 0.315605 Eh
Thermal correction to Gibbs Free Energy 0.243683 Eh
Sum of electronic and zero-point Energies -1024.317134 Eh
Sum of electronic and thermal Energies -1024.297179 Eh
Sum of electronic and thermal Enthalpies -1024.296235 Eh
Sum of electronic and thermal Free Energies -1024.368156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0343 -0.4995 -0.0035 6.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5229 -133.4115 -120.6242 0.3910 0.0152 -0.0061

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