GENERAL INFO

Title: 000010865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6326
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: -569.577019796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9234 1.2652 0.7816 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9013 -72.6857 -76.2450 8.2386 3.0319 0.9763

JOB |

Energies

Energy Value Units
SCF Done: -569.577042386 Eh
Zero-point correction 0.225740 Eh
Thermal correction to Energy 0.239025 Eh
Thermal correction to Enthalpy 0.239970 Eh
Thermal correction to Gibbs Free Energy 0.183350 Eh
Sum of electronic and zero-point Energies -569.351303 Eh
Sum of electronic and thermal Energies -569.338017 Eh
Sum of electronic and thermal Enthalpies -569.337073 Eh
Sum of electronic and thermal Free Energies -569.393692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9069 1.4991 0.1667 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9877 -72.2628 -76.3694 8.6244 -0.9306 -0.8519

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