GENERAL INFO

Title: 000063875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -799.369578512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1801 -0.5423 0.6816 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7195 -102.9440 -116.2745 -5.4530 1.6378 2.0059

JOB |

Energies

Energy Value Units
SCF Done: -799.369528984 Eh
Zero-point correction 0.297355 Eh
Thermal correction to Energy 0.314974 Eh
Thermal correction to Enthalpy 0.315918 Eh
Thermal correction to Gibbs Free Energy 0.246044 Eh
Sum of electronic and zero-point Energies -799.072174 Eh
Sum of electronic and thermal Energies -799.054555 Eh
Sum of electronic and thermal Enthalpies -799.053611 Eh
Sum of electronic and thermal Free Energies -799.123485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1828 0.8645 0.0027 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3137 -112.8436 -106.1651 -4.8247 2.8960 -6.2005

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