GENERAL INFO

Title: 000020308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 2
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: -949.295647602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4520 0.1666 -0.7951 13.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6156 -117.8651 -119.3901 -3.7864 -1.7073 -6.5162

JOB |

Energies

Energy Value Units
SCF Done: -949.295701646 Eh
Zero-point correction 0.286880 Eh
Thermal correction to Energy 0.306593 Eh
Thermal correction to Enthalpy 0.307537 Eh
Thermal correction to Gibbs Free Energy 0.236898 Eh
Sum of electronic and zero-point Energies -949.008821 Eh
Sum of electronic and thermal Energies -948.989109 Eh
Sum of electronic and thermal Enthalpies -948.988164 Eh
Sum of electronic and thermal Free Energies -949.058803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4491 -0.7843 0.3155 13.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0317 -112.0926 -125.3051 1.7558 3.0786 0.3505

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