GENERAL INFO

Title: 000150316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -795.821882443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5086 -2.8795 0.0102 5.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5729 -97.3907 -107.7677 -7.6297 0.0436 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -795.821886585 Eh
Zero-point correction 0.230645 Eh
Thermal correction to Energy 0.245067 Eh
Thermal correction to Enthalpy 0.246011 Eh
Thermal correction to Gibbs Free Energy 0.188842 Eh
Sum of electronic and zero-point Energies -795.591241 Eh
Sum of electronic and thermal Energies -795.576820 Eh
Sum of electronic and thermal Enthalpies -795.575876 Eh
Sum of electronic and thermal Free Energies -795.633044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4861 -2.9145 0.0103 5.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9899 -97.7497 -107.7678 -7.6412 0.0435 -0.0151

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