GENERAL INFO

Title: 000077675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -874.508921674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3279 0.6329 -0.8067 3.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0738 -122.6846 -113.8981 0.3699 0.9745 3.0716

JOB |

Energies

Energy Value Units
SCF Done: -874.508907655 Eh
Zero-point correction 0.300515 Eh
Thermal correction to Energy 0.319341 Eh
Thermal correction to Enthalpy 0.320285 Eh
Thermal correction to Gibbs Free Energy 0.250600 Eh
Sum of electronic and zero-point Energies -874.208392 Eh
Sum of electronic and thermal Energies -874.189567 Eh
Sum of electronic and thermal Enthalpies -874.188623 Eh
Sum of electronic and thermal Free Energies -874.258307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3742 0.6853 0.5182 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2283 -123.4433 -113.1195 -0.8758 0.2304 -1.0266

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