GENERAL INFO

Title: 000173780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 4
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: -414.978125093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9893 0.7895 -0.3727 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2567 -56.8589 -55.5928 0.0474 8.6413 2.2654

JOB |

Energies

Energy Value Units
SCF Done: -414.978143786 Eh
Zero-point correction 0.157633 Eh
Thermal correction to Energy 0.167421 Eh
Thermal correction to Enthalpy 0.168365 Eh
Thermal correction to Gibbs Free Energy 0.120982 Eh
Sum of electronic and zero-point Energies -414.820511 Eh
Sum of electronic and thermal Energies -414.810723 Eh
Sum of electronic and thermal Enthalpies -414.809779 Eh
Sum of electronic and thermal Free Energies -414.857161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9960 0.7992 0.2893 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5966 -57.6752 -55.2275 1.9831 8.1012 -1.7504

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