GENERAL INFO

Title: 000136784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 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: -354.816918944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3023 -2.8625 -0.0001 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2143 -47.3802 -43.5892 2.8033 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -354.816920418 Eh
Zero-point correction 0.046560 Eh
Thermal correction to Energy 0.053948 Eh
Thermal correction to Enthalpy 0.054893 Eh
Thermal correction to Gibbs Free Energy 0.014294 Eh
Sum of electronic and zero-point Energies -354.770360 Eh
Sum of electronic and thermal Energies -354.762972 Eh
Sum of electronic and thermal Enthalpies -354.762028 Eh
Sum of electronic and thermal Free Energies -354.802627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1663 -2.8736 0.0001 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9108 -47.7752 -43.5892 -3.5215 0.0001 0.0001

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