GENERAL INFO

Title: 000130011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 7
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: -578.493388548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2635 -0.9154 -0.7427 7.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6920 -61.7148 -69.4010 0.7049 3.8035 4.6358

JOB |

Energies

Energy Value Units
SCF Done: -578.493370266 Eh
Zero-point correction 0.163161 Eh
Thermal correction to Energy 0.175261 Eh
Thermal correction to Enthalpy 0.176205 Eh
Thermal correction to Gibbs Free Energy 0.124450 Eh
Sum of electronic and zero-point Energies -578.330209 Eh
Sum of electronic and thermal Energies -578.318109 Eh
Sum of electronic and thermal Enthalpies -578.317165 Eh
Sum of electronic and thermal Free Energies -578.368920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3438 -0.1568 0.4362 7.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2978 -60.1954 -71.3915 -2.1216 3.0886 -1.2891

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