GENERAL INFO

Title: 000152724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 1
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: -721.953342718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1046 -0.6123 2.8594 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7875 -86.3502 -97.4442 3.0364 4.4141 -1.6339

JOB |

Energies

Energy Value Units
SCF Done: -721.953369319 Eh
Zero-point correction 0.259588 Eh
Thermal correction to Energy 0.275777 Eh
Thermal correction to Enthalpy 0.276721 Eh
Thermal correction to Gibbs Free Energy 0.215290 Eh
Sum of electronic and zero-point Energies -721.693781 Eh
Sum of electronic and thermal Energies -721.677592 Eh
Sum of electronic and thermal Enthalpies -721.676648 Eh
Sum of electronic and thermal Free Energies -721.738080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3241 0.2781 -2.8947 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0315 -85.0749 -96.9144 -4.5245 -4.2049 -1.8042

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