GENERAL INFO

Title: 000210955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O3
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: -1100.57442263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2088 2.2463 0.5690 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3608 -137.6176 -140.7399 23.7725 8.9041 -12.8804

JOB |

Energies

Energy Value Units
SCF Done: -1100.57442921 Eh
Zero-point correction 0.307821 Eh
Thermal correction to Energy 0.327210 Eh
Thermal correction to Enthalpy 0.328154 Eh
Thermal correction to Gibbs Free Energy 0.259429 Eh
Sum of electronic and zero-point Energies -1100.266608 Eh
Sum of electronic and thermal Energies -1100.247220 Eh
Sum of electronic and thermal Enthalpies -1100.246275 Eh
Sum of electronic and thermal Free Energies -1100.315001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1950 2.2320 0.6507 2.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6725 -137.0094 -141.7170 23.0451 9.4132 -13.0665

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