GENERAL INFO

Title: 000035020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -794.807801127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9182 2.3774 -0.1321 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6200 -78.2617 -102.1668 12.9280 -0.5663 -0.5811

JOB |

Energies

Energy Value Units
SCF Done: -794.807796150 Eh
Zero-point correction 0.222622 Eh
Thermal correction to Energy 0.237942 Eh
Thermal correction to Enthalpy 0.238887 Eh
Thermal correction to Gibbs Free Energy 0.179399 Eh
Sum of electronic and zero-point Energies -794.585174 Eh
Sum of electronic and thermal Energies -794.569854 Eh
Sum of electronic and thermal Enthalpies -794.568910 Eh
Sum of electronic and thermal Free Energies -794.628397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9070 -2.3993 0.0109 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9791 -78.3144 -102.1763 -12.8688 0.0648 0.0702

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