GENERAL INFO

Title: 000057247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3
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: -436.971523974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5244 4.0568 -0.6993 6.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1781 -54.8421 -59.8575 -9.4990 1.2735 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -436.971566718 Eh
Zero-point correction 0.175403 Eh
Thermal correction to Energy 0.185009 Eh
Thermal correction to Enthalpy 0.185954 Eh
Thermal correction to Gibbs Free Energy 0.140604 Eh
Sum of electronic and zero-point Energies -436.796164 Eh
Sum of electronic and thermal Energies -436.786557 Eh
Sum of electronic and thermal Enthalpies -436.785613 Eh
Sum of electronic and thermal Free Energies -436.830963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3507 -4.2324 0.9595 6.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7044 -55.8232 -59.9812 10.8627 -2.1595 0.2725

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