GENERAL INFO

Title: 000002606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 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: -569.984879662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 1.4289 2.1338 2.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0219 -72.9305 -65.5545 -8.7120 -3.9750 -1.6310

JOB |

Energies

Energy Value Units
SCF Done: -569.984872432 Eh
Zero-point correction 0.170913 Eh
Thermal correction to Energy 0.182819 Eh
Thermal correction to Enthalpy 0.183763 Eh
Thermal correction to Gibbs Free Energy 0.131200 Eh
Sum of electronic and zero-point Energies -569.813959 Eh
Sum of electronic and thermal Energies -569.802053 Eh
Sum of electronic and thermal Enthalpies -569.801109 Eh
Sum of electronic and thermal Free Energies -569.853673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5441 -2.2012 1.3269 2.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2214 -72.8553 -65.6804 -9.6407 -0.3441 -1.4302

Report data Creative Commons License
This HTML file Creative Commons License