GENERAL INFO

Title: 000012852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -661.770977409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4775 -1.9904 -0.0191 2.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2044 -90.0555 -90.1477 1.3308 -0.2812 -0.2446

JOB |

Energies

Energy Value Units
SCF Done: -661.770973752 Eh
Zero-point correction 0.228985 Eh
Thermal correction to Energy 0.241310 Eh
Thermal correction to Enthalpy 0.242254 Eh
Thermal correction to Gibbs Free Energy 0.189619 Eh
Sum of electronic and zero-point Energies -661.541989 Eh
Sum of electronic and thermal Energies -661.529664 Eh
Sum of electronic and thermal Enthalpies -661.528720 Eh
Sum of electronic and thermal Free Energies -661.581355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4567 2.0048 0.0571 2.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4751 -90.0451 -90.1280 1.3269 0.3761 0.2497

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