GENERAL INFO

Title: 000150596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -835.070325048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5127 0.6441 -2.4461 5.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8895 -94.9892 -116.8514 -0.0438 9.8317 0.9483

JOB |

Energies

Energy Value Units
SCF Done: -835.070310085 Eh
Zero-point correction 0.258592 Eh
Thermal correction to Energy 0.275481 Eh
Thermal correction to Enthalpy 0.276425 Eh
Thermal correction to Gibbs Free Energy 0.213393 Eh
Sum of electronic and zero-point Energies -834.811718 Eh
Sum of electronic and thermal Energies -834.794829 Eh
Sum of electronic and thermal Enthalpies -834.793885 Eh
Sum of electronic and thermal Free Energies -834.856917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3721 -0.4644 -2.7264 5.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7541 -94.7963 -115.7696 1.0632 9.9547 -0.5422

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