GENERAL INFO

Title: 000001706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4
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: -569.584833169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7348 1.3830 -0.1648 1.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0293 -74.8928 -76.8429 2.2035 -1.3584 -2.1401

JOB |

Energies

Energy Value Units
SCF Done: -569.584844066 Eh
Zero-point correction 0.226834 Eh
Thermal correction to Energy 0.239020 Eh
Thermal correction to Enthalpy 0.239964 Eh
Thermal correction to Gibbs Free Energy 0.188776 Eh
Sum of electronic and zero-point Energies -569.358010 Eh
Sum of electronic and thermal Energies -569.345824 Eh
Sum of electronic and thermal Enthalpies -569.344880 Eh
Sum of electronic and thermal Free Energies -569.396068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7253 -1.3912 -0.1370 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1640 -74.9562 -76.8902 2.3477 1.4102 2.0870

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