GENERAL INFO

Title: 000254235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N5O2
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: -1079.59733457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6470 3.7559 1.1712 4.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0781 -137.3832 -136.0934 2.8183 5.7994 1.0715

JOB |

Energies

Energy Value Units
SCF Done: -1079.59730644 Eh
Zero-point correction 0.297300 Eh
Thermal correction to Energy 0.317249 Eh
Thermal correction to Enthalpy 0.318194 Eh
Thermal correction to Gibbs Free Energy 0.245403 Eh
Sum of electronic and zero-point Energies -1079.300007 Eh
Sum of electronic and thermal Energies -1079.280057 Eh
Sum of electronic and thermal Enthalpies -1079.279113 Eh
Sum of electronic and thermal Free Energies -1079.351903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7344 -3.6866 -1.1886 4.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7539 -136.0699 -137.4723 6.3357 -2.9693 -0.8730

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