GENERAL INFO

Title: 000110845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5 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: -1154.62053005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6450 2.9484 -1.9000 3.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7960 -139.1796 -147.6392 -25.1186 4.5640 -0.2331

JOB |

Energies

Energy Value Units
SCF Done: -1154.62052941 Eh
Zero-point correction 0.294582 Eh
Thermal correction to Energy 0.317218 Eh
Thermal correction to Enthalpy 0.318163 Eh
Thermal correction to Gibbs Free Energy 0.238582 Eh
Sum of electronic and zero-point Energies -1154.325947 Eh
Sum of electronic and thermal Energies -1154.303311 Eh
Sum of electronic and thermal Enthalpies -1154.302367 Eh
Sum of electronic and thermal Free Energies -1154.381947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 -2.8648 -2.0005 3.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9392 -139.0683 -148.0297 -24.7244 -5.0151 0.0686

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