GENERAL INFO

Title: 000151416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -359.678221741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 2.3429 1.3746 2.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6995 -41.7438 -51.6012 -7.9576 7.4322 -1.7725

JOB |

Energies

Energy Value Units
SCF Done: -359.678232403 Eh
Zero-point correction 0.142142 Eh
Thermal correction to Energy 0.150258 Eh
Thermal correction to Enthalpy 0.151202 Eh
Thermal correction to Gibbs Free Energy 0.108654 Eh
Sum of electronic and zero-point Energies -359.536090 Eh
Sum of electronic and thermal Energies -359.527975 Eh
Sum of electronic and thermal Enthalpies -359.527031 Eh
Sum of electronic and thermal Free Energies -359.569578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 -2.3369 1.3888 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1008 -42.1260 -52.0564 -8.5512 -7.1519 1.3137

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