GENERAL INFO

Title: 000004487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 O 2
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: -1025.53036340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5343 -0.4232 -0.3644 5.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8975 -121.9987 -134.5727 21.5210 0.2378 2.5263

JOB |

Energies

Energy Value Units
SCF Done: -1025.53036826 Eh
Zero-point correction 0.301826 Eh
Thermal correction to Energy 0.322129 Eh
Thermal correction to Enthalpy 0.323073 Eh
Thermal correction to Gibbs Free Energy 0.250958 Eh
Sum of electronic and zero-point Energies -1025.228542 Eh
Sum of electronic and thermal Energies -1025.208239 Eh
Sum of electronic and thermal Enthalpies -1025.207295 Eh
Sum of electronic and thermal Free Energies -1025.279410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5488 0.2934 -0.2550 5.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5541 -122.9980 -134.6746 21.4816 0.0183 -1.7472

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