GENERAL INFO

Title: 000035750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 2
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: -793.673015303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4068 1.3009 0.2147 1.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1512 -80.3428 -102.9462 8.3951 1.4776 3.6810

JOB |

Energies

Energy Value Units
SCF Done: -793.673058674 Eh
Zero-point correction 0.202444 Eh
Thermal correction to Energy 0.216431 Eh
Thermal correction to Enthalpy 0.217376 Eh
Thermal correction to Gibbs Free Energy 0.161061 Eh
Sum of electronic and zero-point Energies -793.470615 Eh
Sum of electronic and thermal Energies -793.456627 Eh
Sum of electronic and thermal Enthalpies -793.455683 Eh
Sum of electronic and thermal Free Energies -793.511997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3014 1.4222 0.0060 1.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8247 -81.0323 -103.5314 9.2727 0.0167 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License