GENERAL INFO

Title: 000170471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -872.186624342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2636 -1.6701 -0.7846 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4465 -120.8452 -112.5542 13.0014 -3.7889 -1.2431

JOB |

Energies

Energy Value Units
SCF Done: -872.186647598 Eh
Zero-point correction 0.258675 Eh
Thermal correction to Energy 0.275102 Eh
Thermal correction to Enthalpy 0.276046 Eh
Thermal correction to Gibbs Free Energy 0.213486 Eh
Sum of electronic and zero-point Energies -871.927973 Eh
Sum of electronic and thermal Energies -871.911546 Eh
Sum of electronic and thermal Enthalpies -871.910602 Eh
Sum of electronic and thermal Free Energies -871.973161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2262 -1.7711 0.8116 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9745 -121.4575 -112.4897 -12.2666 -4.1815 1.2475

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