GENERAL INFO

Title: 000141819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73077
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: -359.639294443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8483 0.0837 1.6086 3.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9496 -48.8177 -46.7020 -1.7835 1.3648 -0.1975

JOB |

Energies

Energy Value Units
SCF Done: -359.639273335 Eh
Zero-point correction 0.140511 Eh
Thermal correction to Energy 0.148444 Eh
Thermal correction to Enthalpy 0.149388 Eh
Thermal correction to Gibbs Free Energy 0.106209 Eh
Sum of electronic and zero-point Energies -359.498762 Eh
Sum of electronic and thermal Energies -359.490830 Eh
Sum of electronic and thermal Enthalpies -359.489885 Eh
Sum of electronic and thermal Free Energies -359.533064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9281 0.1103 1.4571 3.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1114 -48.3784 -46.7001 -1.1426 0.7234 -0.7535

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