GENERAL INFO

Title: 000001353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/961
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: -1025.57910641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7802 6.5986 1.3206 8.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7298 -121.5686 -131.1923 -3.3109 -7.4709 2.9370

JOB |

Energies

Energy Value Units
SCF Done: -1025.57907123 Eh
Zero-point correction 0.304985 Eh
Thermal correction to Energy 0.324100 Eh
Thermal correction to Enthalpy 0.325044 Eh
Thermal correction to Gibbs Free Energy 0.254814 Eh
Sum of electronic and zero-point Energies -1025.274086 Eh
Sum of electronic and thermal Energies -1025.254972 Eh
Sum of electronic and thermal Enthalpies -1025.254027 Eh
Sum of electronic and thermal Free Energies -1025.324258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7922 -6.4760 -1.7991 8.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2743 -123.2940 -130.8177 2.5076 7.8659 3.4310

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