GENERAL INFO

Title: 000034917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26833
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: -547.626865345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8219 0.3640 0.2945 1.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9825 -59.8864 -74.6043 1.2424 -1.3071 2.7083

JOB |

Energies

Energy Value Units
SCF Done: -547.626843775 Eh
Zero-point correction 0.207965 Eh
Thermal correction to Energy 0.220573 Eh
Thermal correction to Enthalpy 0.221517 Eh
Thermal correction to Gibbs Free Energy 0.168764 Eh
Sum of electronic and zero-point Energies -547.418878 Eh
Sum of electronic and thermal Energies -547.406271 Eh
Sum of electronic and thermal Enthalpies -547.405327 Eh
Sum of electronic and thermal Free Energies -547.458080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8135 0.4341 -0.2470 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7016 -59.4689 -75.0632 -1.0886 -1.4624 -0.6522

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