GENERAL INFO

Title: 000234011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138321
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: -469.037600810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9471 -2.7489 -2.0237 3.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9993 -53.5671 -53.9849 -1.1051 0.6169 4.8041

JOB |

Energies

Energy Value Units
SCF Done: -469.037630478 Eh
Zero-point correction 0.151809 Eh
Thermal correction to Energy 0.161559 Eh
Thermal correction to Enthalpy 0.162503 Eh
Thermal correction to Gibbs Free Energy 0.117404 Eh
Sum of electronic and zero-point Energies -468.885822 Eh
Sum of electronic and thermal Energies -468.876072 Eh
Sum of electronic and thermal Enthalpies -468.875128 Eh
Sum of electronic and thermal Free Energies -468.920226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6886 3.3638 -1.1290 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6019 -49.3062 -58.5066 -1.4070 0.2671 -1.0095

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