GENERAL INFO

Title: 000044232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28911
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: -873.300043031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0639 -0.0941 -0.0708 1.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0313 -109.7351 -117.5489 -14.3784 -17.4782 -4.2487

JOB |

Energies

Energy Value Units
SCF Done: -873.300013971 Eh
Zero-point correction 0.277547 Eh
Thermal correction to Energy 0.296890 Eh
Thermal correction to Enthalpy 0.297834 Eh
Thermal correction to Gibbs Free Energy 0.224384 Eh
Sum of electronic and zero-point Energies -873.022467 Eh
Sum of electronic and thermal Energies -873.003124 Eh
Sum of electronic and thermal Enthalpies -873.002180 Eh
Sum of electronic and thermal Free Energies -873.075630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 0.0781 0.0820 1.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0892 -112.2046 -115.1544 17.1513 14.8159 -5.2169

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