GENERAL INFO

Title: 000223444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5
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: -469.022759289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5779 2.0717 0.1855 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9269 -62.6811 -58.7773 8.7463 0.7783 -0.4696

JOB |

Energies

Energy Value Units
SCF Done: -469.022768545 Eh
Zero-point correction 0.153228 Eh
Thermal correction to Energy 0.161752 Eh
Thermal correction to Enthalpy 0.162696 Eh
Thermal correction to Gibbs Free Energy 0.119144 Eh
Sum of electronic and zero-point Energies -468.869540 Eh
Sum of electronic and thermal Energies -468.861016 Eh
Sum of electronic and thermal Enthalpies -468.860072 Eh
Sum of electronic and thermal Free Energies -468.903625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5425 -2.1176 0.1549 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1129 -63.0249 -58.7638 8.7579 -0.6542 0.4205

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