GENERAL INFO

Title: 000009991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 8
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: -634.892476188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0537 5.5909 -0.0521 5.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4212 -57.5647 -83.7227 0.2239 -0.4727 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -634.892476537 Eh
Zero-point correction 0.196260 Eh
Thermal correction to Energy 0.210602 Eh
Thermal correction to Enthalpy 0.211546 Eh
Thermal correction to Gibbs Free Energy 0.154090 Eh
Sum of electronic and zero-point Energies -634.696216 Eh
Sum of electronic and thermal Energies -634.681874 Eh
Sum of electronic and thermal Enthalpies -634.680930 Eh
Sum of electronic and thermal Free Energies -634.738386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0920 -5.5907 0.0012 5.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4174 -58.3763 -83.7247 -0.0145 0.1527 -0.0093

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