GENERAL INFO

Title: 000039894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26006
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: -1154.78999407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5970 2.0303 -0.1256 5.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8607 -117.9547 -153.1545 0.4843 15.1126 -7.3507

JOB |

Energies

Energy Value Units
SCF Done: -1154.79003029 Eh
Zero-point correction 0.299335 Eh
Thermal correction to Energy 0.321054 Eh
Thermal correction to Enthalpy 0.321998 Eh
Thermal correction to Gibbs Free Energy 0.246022 Eh
Sum of electronic and zero-point Energies -1154.490695 Eh
Sum of electronic and thermal Energies -1154.468977 Eh
Sum of electronic and thermal Enthalpies -1154.468032 Eh
Sum of electronic and thermal Free Energies -1154.544008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5787 -2.0676 0.2684 5.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8725 -117.7120 -150.6153 -5.4509 -11.7819 -7.7193

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