GENERAL INFO

Title: 000184330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5
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: -739.029690797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9334 -1.0850 -0.0500 1.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8566 -111.1990 -102.9452 6.7024 1.2805 -3.3490

JOB |

Energies

Energy Value Units
SCF Done: -739.029686064 Eh
Zero-point correction 0.256486 Eh
Thermal correction to Energy 0.272987 Eh
Thermal correction to Enthalpy 0.273931 Eh
Thermal correction to Gibbs Free Energy 0.212830 Eh
Sum of electronic and zero-point Energies -738.773200 Eh
Sum of electronic and thermal Energies -738.756699 Eh
Sum of electronic and thermal Enthalpies -738.755755 Eh
Sum of electronic and thermal Free Energies -738.816856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9200 -1.0870 0.1536 1.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0271 -112.4949 -101.9195 6.6059 -0.6420 -1.4935

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