GENERAL INFO

Title: 000147626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 5
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: -547.626343089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9917 0.1050 0.0003 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8206 -59.3315 -75.0470 0.5477 -0.0041 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -547.626343235 Eh
Zero-point correction 0.207110 Eh
Thermal correction to Energy 0.219663 Eh
Thermal correction to Enthalpy 0.220607 Eh
Thermal correction to Gibbs Free Energy 0.168939 Eh
Sum of electronic and zero-point Energies -547.419233 Eh
Sum of electronic and thermal Energies -547.406680 Eh
Sum of electronic and thermal Enthalpies -547.405736 Eh
Sum of electronic and thermal Free Energies -547.457404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9909 -0.1183 -0.0003 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5008 -59.3379 -75.0470 -0.5590 0.0044 0.0002

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