GENERAL INFO

Title: 000001718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 3
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: -1062.67825331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3650 -0.6275 3.6344 6.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5238 -137.2971 -134.3744 -26.6286 -9.2089 -2.0713

JOB |

Energies

Energy Value Units
SCF Done: -1062.67821489 Eh
Zero-point correction 0.299232 Eh
Thermal correction to Energy 0.321334 Eh
Thermal correction to Enthalpy 0.322278 Eh
Thermal correction to Gibbs Free Energy 0.244498 Eh
Sum of electronic and zero-point Energies -1062.378982 Eh
Sum of electronic and thermal Energies -1062.356881 Eh
Sum of electronic and thermal Enthalpies -1062.355937 Eh
Sum of electronic and thermal Free Energies -1062.433717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4434 2.6694 2.3718 6.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7840 -136.8383 -135.4153 -21.1632 13.2461 3.4837

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