GENERAL INFO

Title: 000050146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33036
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: -644.530408100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0367 0.2895 0.0285 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2860 -84.2301 -88.1781 2.9362 3.9119 8.5573

JOB |

Energies

Energy Value Units
SCF Done: -644.530412202 Eh
Zero-point correction 0.214120 Eh
Thermal correction to Energy 0.227144 Eh
Thermal correction to Enthalpy 0.228088 Eh
Thermal correction to Gibbs Free Energy 0.173717 Eh
Sum of electronic and zero-point Energies -644.316292 Eh
Sum of electronic and thermal Energies -644.303268 Eh
Sum of electronic and thermal Enthalpies -644.302324 Eh
Sum of electronic and thermal Free Energies -644.356696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0459 0.0701 -0.0810 4.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2944 -76.9469 -95.0176 6.1580 0.2148 0.1965

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