GENERAL INFO

Title: 000170389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -398.943504838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2313 1.5427 0.6470 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6121 -53.1770 -52.9790 -7.5358 -8.5255 2.1874

JOB |

Energies

Energy Value Units
SCF Done: -398.943516584 Eh
Zero-point correction 0.170106 Eh
Thermal correction to Energy 0.179551 Eh
Thermal correction to Enthalpy 0.180496 Eh
Thermal correction to Gibbs Free Energy 0.134475 Eh
Sum of electronic and zero-point Energies -398.773410 Eh
Sum of electronic and thermal Energies -398.763965 Eh
Sum of electronic and thermal Enthalpies -398.763021 Eh
Sum of electronic and thermal Free Energies -398.809041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2819 -0.9343 1.2229 4.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9386 -50.8264 -54.5364 10.1189 -4.7719 -1.9267

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