GENERAL INFO

Title: 000104060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83306
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: -437.017564107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 -1.9329 -0.0006 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9511 -57.4203 -65.1677 -0.7562 0.0424 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -437.017561588 Eh
Zero-point correction 0.174388 Eh
Thermal correction to Energy 0.184958 Eh
Thermal correction to Enthalpy 0.185902 Eh
Thermal correction to Gibbs Free Energy 0.138419 Eh
Sum of electronic and zero-point Energies -436.843173 Eh
Sum of electronic and thermal Energies -436.832604 Eh
Sum of electronic and thermal Enthalpies -436.831659 Eh
Sum of electronic and thermal Free Energies -436.879142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 1.9294 0.0023 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8332 -57.6048 -65.1676 -0.7913 -0.0489 0.0101

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