GENERAL INFO

Title: 000296361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186284
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: -469.094777110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3862 2.6409 -0.0005 2.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1448 -55.4487 -61.1727 4.4876 -0.0087 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -469.094775505 Eh
Zero-point correction 0.151536 Eh
Thermal correction to Energy 0.160022 Eh
Thermal correction to Enthalpy 0.160966 Eh
Thermal correction to Gibbs Free Energy 0.118089 Eh
Sum of electronic and zero-point Energies -468.943239 Eh
Sum of electronic and thermal Energies -468.934753 Eh
Sum of electronic and thermal Enthalpies -468.933809 Eh
Sum of electronic and thermal Free Energies -468.976686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3063 -2.6814 -0.0032 2.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1237 -56.0641 -61.1727 4.5634 0.0135 0.0048

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