GENERAL INFO

Title: 000102900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 4 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: -1099.42609432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3456 3.5724 -0.4532 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7618 -133.1858 -131.6545 -2.3855 -2.6964 -0.9922

JOB |

Energies

Energy Value Units
SCF Done: -1099.42608087 Eh
Zero-point correction 0.279947 Eh
Thermal correction to Energy 0.300949 Eh
Thermal correction to Enthalpy 0.301894 Eh
Thermal correction to Gibbs Free Energy 0.226631 Eh
Sum of electronic and zero-point Energies -1099.146134 Eh
Sum of electronic and thermal Energies -1099.125131 Eh
Sum of electronic and thermal Enthalpies -1099.124187 Eh
Sum of electronic and thermal Free Energies -1099.199450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0426 3.8209 0.5503 4.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1992 -132.3410 -132.1303 0.3245 -3.6169 -1.3540

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