GENERAL INFO

Title: 000021453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -873.314152744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8426 -0.2776 1.6069 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0715 -105.9014 -104.8359 13.6016 -4.6797 -2.9603

JOB |

Energies

Energy Value Units
SCF Done: -873.314165908 Eh
Zero-point correction 0.279198 Eh
Thermal correction to Energy 0.297429 Eh
Thermal correction to Enthalpy 0.298373 Eh
Thermal correction to Gibbs Free Energy 0.232471 Eh
Sum of electronic and zero-point Energies -873.034968 Eh
Sum of electronic and thermal Energies -873.016737 Eh
Sum of electronic and thermal Enthalpies -873.015792 Eh
Sum of electronic and thermal Free Energies -873.081695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7881 -1.2024 -1.1881 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6991 -101.9791 -108.3466 -13.7651 4.1479 1.5699

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