GENERAL INFO

Title: 000063364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 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: -966.839964822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9846 4.7415 1.1024 5.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5630 -125.2427 -124.9263 11.8171 4.5979 0.2929

JOB |

Energies

Energy Value Units
SCF Done: -966.840003662 Eh
Zero-point correction 0.232651 Eh
Thermal correction to Energy 0.249661 Eh
Thermal correction to Enthalpy 0.250606 Eh
Thermal correction to Gibbs Free Energy 0.186815 Eh
Sum of electronic and zero-point Energies -966.607353 Eh
Sum of electronic and thermal Energies -966.590342 Eh
Sum of electronic and thermal Enthalpies -966.589398 Eh
Sum of electronic and thermal Free Energies -966.653188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9558 4.0516 -2.7191 5.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9215 -124.5261 -125.1985 11.5640 -5.3739 -0.0583

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