GENERAL INFO

Title: 000041772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -644.451777082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8010 -7.3939 0.2730 7.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5185 -93.2152 -91.7077 7.9884 -0.9051 -0.3860

JOB |

Energies

Energy Value Units
SCF Done: -644.451765304 Eh
Zero-point correction 0.211164 Eh
Thermal correction to Energy 0.224923 Eh
Thermal correction to Enthalpy 0.225867 Eh
Thermal correction to Gibbs Free Energy 0.169184 Eh
Sum of electronic and zero-point Energies -644.240601 Eh
Sum of electronic and thermal Energies -644.226842 Eh
Sum of electronic and thermal Enthalpies -644.225898 Eh
Sum of electronic and thermal Free Energies -644.282581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5276 -7.4235 0.0199 7.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8070 -94.3663 -91.7524 -5.8904 0.0466 -0.0214

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