GENERAL INFO

Title: 000152636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5
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: -815.073633004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5257 0.0156 -0.0696 0.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1398 -90.8390 -114.6330 -0.1021 0.3533 -3.1419

JOB |

Energies

Energy Value Units
SCF Done: -815.073624126 Eh
Zero-point correction 0.267520 Eh
Thermal correction to Energy 0.283898 Eh
Thermal correction to Enthalpy 0.284842 Eh
Thermal correction to Gibbs Free Energy 0.222244 Eh
Sum of electronic and zero-point Energies -814.806104 Eh
Sum of electronic and thermal Energies -814.789726 Eh
Sum of electronic and thermal Enthalpies -814.788782 Eh
Sum of electronic and thermal Free Energies -814.851380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5258 0.0123 0.0696 0.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9778 -91.2149 -114.2560 0.0761 0.3784 4.3213

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