GENERAL INFO

Title: 000089762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -360.855347884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7407 1.6846 -1.9173 5.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6991 -49.5423 -47.6583 2.6902 2.9391 0.4976

JOB |

Energies

Energy Value Units
SCF Done: -360.855341511 Eh
Zero-point correction 0.162076 Eh
Thermal correction to Energy 0.172163 Eh
Thermal correction to Enthalpy 0.173107 Eh
Thermal correction to Gibbs Free Energy 0.126116 Eh
Sum of electronic and zero-point Energies -360.693266 Eh
Sum of electronic and thermal Energies -360.683178 Eh
Sum of electronic and thermal Enthalpies -360.682234 Eh
Sum of electronic and thermal Free Energies -360.729225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7519 1.8609 1.7161 5.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6113 -49.8233 -47.8754 -3.4646 2.9962 -0.3831

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