GENERAL INFO

Title: 000047146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30525
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: -398.944579091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1511 4.8134 -0.7305 5.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6102 -63.1386 -56.0881 2.2350 -0.8216 3.9330

JOB |

Energies

Energy Value Units
SCF Done: -398.944574504 Eh
Zero-point correction 0.170759 Eh
Thermal correction to Energy 0.179447 Eh
Thermal correction to Enthalpy 0.180391 Eh
Thermal correction to Gibbs Free Energy 0.137593 Eh
Sum of electronic and zero-point Energies -398.773816 Eh
Sum of electronic and thermal Energies -398.765127 Eh
Sum of electronic and thermal Enthalpies -398.764183 Eh
Sum of electronic and thermal Free Energies -398.806982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4840 4.6424 -0.7785 5.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0984 -63.2982 -56.1357 4.0885 -1.0006 3.9301

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