GENERAL INFO

Title: 000181898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105877
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: -872.058376381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8464 6.8887 -0.5620 7.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6952 -113.9762 -113.2442 -7.1571 -1.0298 1.5362

JOB |

Energies

Energy Value Units
SCF Done: -872.058351438 Eh
Zero-point correction 0.253754 Eh
Thermal correction to Energy 0.271380 Eh
Thermal correction to Enthalpy 0.272324 Eh
Thermal correction to Gibbs Free Energy 0.205437 Eh
Sum of electronic and zero-point Energies -871.804597 Eh
Sum of electronic and thermal Energies -871.786972 Eh
Sum of electronic and thermal Enthalpies -871.786027 Eh
Sum of electronic and thermal Free Energies -871.852914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8044 6.9345 0.0373 7.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1407 -115.1046 -112.9815 -8.3686 -1.4609 1.0846

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