GENERAL INFO

Title: 000003242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -795.955688380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9025 -3.7108 0.0005 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3047 -85.3834 -101.2009 -10.2630 0.0015 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -795.955695311 Eh
Zero-point correction 0.240753 Eh
Thermal correction to Energy 0.255679 Eh
Thermal correction to Enthalpy 0.256623 Eh
Thermal correction to Gibbs Free Energy 0.198950 Eh
Sum of electronic and zero-point Energies -795.714942 Eh
Sum of electronic and thermal Energies -795.700016 Eh
Sum of electronic and thermal Enthalpies -795.699072 Eh
Sum of electronic and thermal Free Energies -795.756745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 3.6891 -0.0005 3.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8316 -86.4421 -101.2009 10.1345 -0.0018 -0.0013

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