GENERAL INFO

Title: 000052354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 O 3
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: -949.703094364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8687 -0.5265 0.3818 5.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1514 -120.1810 -116.2357 -3.2626 -0.2033 -0.2886

JOB |

Energies

Energy Value Units
SCF Done: -949.703128728 Eh
Zero-point correction 0.306534 Eh
Thermal correction to Energy 0.324741 Eh
Thermal correction to Enthalpy 0.325686 Eh
Thermal correction to Gibbs Free Energy 0.259287 Eh
Sum of electronic and zero-point Energies -949.396595 Eh
Sum of electronic and thermal Energies -949.378387 Eh
Sum of electronic and thermal Enthalpies -949.377443 Eh
Sum of electronic and thermal Free Energies -949.443841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8715 -0.5373 -0.3176 5.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9321 -120.1635 -116.2161 3.2527 -0.0064 0.0366

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