GENERAL INFO

Title: 000078642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52941
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: -437.004312717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 -1.7369 -0.2544 2.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8654 -56.3802 -64.9249 1.8406 0.9234 0.9700

JOB |

Energies

Energy Value Units
SCF Done: -437.004311752 Eh
Zero-point correction 0.173642 Eh
Thermal correction to Energy 0.184471 Eh
Thermal correction to Enthalpy 0.185415 Eh
Thermal correction to Gibbs Free Energy 0.137238 Eh
Sum of electronic and zero-point Energies -436.830669 Eh
Sum of electronic and thermal Energies -436.819841 Eh
Sum of electronic and thermal Enthalpies -436.818896 Eh
Sum of electronic and thermal Free Energies -436.867073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9602 1.7645 0.0789 2.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6735 -56.3611 -65.0460 -1.6551 -0.0595 0.0134

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