GENERAL INFO

Title: 000058483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35326
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: -644.509149676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8586 -1.5095 2.3410 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3265 -81.7586 -85.2556 -6.1314 7.7671 -3.6565

JOB |

Energies

Energy Value Units
SCF Done: -644.509110539 Eh
Zero-point correction 0.215824 Eh
Thermal correction to Energy 0.229188 Eh
Thermal correction to Enthalpy 0.230133 Eh
Thermal correction to Gibbs Free Energy 0.175739 Eh
Sum of electronic and zero-point Energies -644.293287 Eh
Sum of electronic and thermal Energies -644.279922 Eh
Sum of electronic and thermal Enthalpies -644.278978 Eh
Sum of electronic and thermal Free Energies -644.333372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0901 1.8092 1.8898 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4627 -81.0365 -87.6771 -7.1781 -5.3113 1.9154

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