GENERAL INFO

Title: 000081752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52780
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: -644.554440724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7044 1.4746 1.0308 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3848 -84.8277 -84.7406 -2.6640 4.0198 -1.3068

JOB |

Energies

Energy Value Units
SCF Done: -644.554346814 Eh
Zero-point correction 0.216342 Eh
Thermal correction to Energy 0.229247 Eh
Thermal correction to Enthalpy 0.230191 Eh
Thermal correction to Gibbs Free Energy 0.176234 Eh
Sum of electronic and zero-point Energies -644.338005 Eh
Sum of electronic and thermal Energies -644.325100 Eh
Sum of electronic and thermal Enthalpies -644.324155 Eh
Sum of electronic and thermal Free Energies -644.378113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8715 1.6249 0.0273 2.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5480 -85.9433 -84.2118 1.0657 4.2851 0.1921

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