GENERAL INFO

Title: 000005531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -662.918698296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0107 -2.0512 2.5134 7.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3834 -84.2193 -89.1751 1.8535 -3.7448 -4.1759

JOB |

Energies

Energy Value Units
SCF Done: -662.918657194 Eh
Zero-point correction 0.246284 Eh
Thermal correction to Energy 0.260975 Eh
Thermal correction to Enthalpy 0.261919 Eh
Thermal correction to Gibbs Free Energy 0.203946 Eh
Sum of electronic and zero-point Energies -662.672373 Eh
Sum of electronic and thermal Energies -662.657682 Eh
Sum of electronic and thermal Enthalpies -662.656738 Eh
Sum of electronic and thermal Free Energies -662.714711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8724 3.5198 0.2587 7.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5185 -82.5852 -90.8878 -4.8869 -0.9274 1.1292

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