GENERAL INFO

Title: 000000199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -417.369927076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9204 1.2978 1.6359 3.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7832 -54.7138 -56.0502 -4.9764 2.8503 3.3798

JOB |

Energies

Energy Value Units
SCF Done: -417.369915861 Eh
Zero-point correction 0.200659 Eh
Thermal correction to Energy 0.212249 Eh
Thermal correction to Enthalpy 0.213193 Eh
Thermal correction to Gibbs Free Energy 0.162428 Eh
Sum of electronic and zero-point Energies -417.169257 Eh
Sum of electronic and thermal Energies -417.157667 Eh
Sum of electronic and thermal Enthalpies -417.156723 Eh
Sum of electronic and thermal Free Energies -417.207488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9114 -1.4004 1.5657 3.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5485 -54.3746 -56.5142 -4.7595 -3.2251 -3.1947

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