GENERAL INFO

Title: 000235215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137583
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: -1024.57015729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7600 -2.6905 0.2831 5.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0270 -123.9096 -133.9892 -11.2263 0.6744 -1.4679

JOB |

Energies

Energy Value Units
SCF Done: -1024.57015861 Eh
Zero-point correction 0.294138 Eh
Thermal correction to Energy 0.314826 Eh
Thermal correction to Enthalpy 0.315770 Eh
Thermal correction to Gibbs Free Energy 0.240869 Eh
Sum of electronic and zero-point Energies -1024.276021 Eh
Sum of electronic and thermal Energies -1024.255333 Eh
Sum of electronic and thermal Enthalpies -1024.254389 Eh
Sum of electronic and thermal Free Energies -1024.329290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7474 2.7265 -0.0667 5.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4200 -123.7591 -134.1094 -10.8095 0.4651 0.3213

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