GENERAL INFO

Title: 000128144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 1
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: -720.815149100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9902 5.2375 -0.7733 7.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2316 -86.4285 -93.8157 4.3393 1.8325 2.4393

JOB |

Energies

Energy Value Units
SCF Done: -720.815134960 Eh
Zero-point correction 0.241169 Eh
Thermal correction to Energy 0.255719 Eh
Thermal correction to Enthalpy 0.256663 Eh
Thermal correction to Gibbs Free Energy 0.196945 Eh
Sum of electronic and zero-point Energies -720.573966 Eh
Sum of electronic and thermal Energies -720.559416 Eh
Sum of electronic and thermal Enthalpies -720.558472 Eh
Sum of electronic and thermal Free Energies -720.618190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0443 -4.6553 2.4113 7.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6015 -85.7782 -94.6908 -5.1577 0.0949 -0.1513

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