GENERAL INFO

Title: 000035519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -416.185854938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3064 -0.4377 -0.7677 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2676 -52.9305 -54.8473 -3.2140 0.0726 2.2450

JOB |

Energies

Energy Value Units
SCF Done: -416.185811862 Eh
Zero-point correction 0.180520 Eh
Thermal correction to Energy 0.190278 Eh
Thermal correction to Enthalpy 0.191222 Eh
Thermal correction to Gibbs Free Energy 0.146536 Eh
Sum of electronic and zero-point Energies -416.005291 Eh
Sum of electronic and thermal Energies -415.995534 Eh
Sum of electronic and thermal Enthalpies -415.994590 Eh
Sum of electronic and thermal Free Energies -416.039276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0161 1.4223 -0.7712 3.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5955 -50.9623 -54.7674 -3.0802 -0.8064 -2.1436

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