GENERAL INFO

Title: 000195054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 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: -966.350128601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1381 3.8515 0.0136 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1336 -116.4293 -132.7844 10.5949 0.6334 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -966.350126123 Eh
Zero-point correction 0.282463 Eh
Thermal correction to Energy 0.302478 Eh
Thermal correction to Enthalpy 0.303422 Eh
Thermal correction to Gibbs Free Energy 0.230864 Eh
Sum of electronic and zero-point Energies -966.067663 Eh
Sum of electronic and thermal Energies -966.047648 Eh
Sum of electronic and thermal Enthalpies -966.046704 Eh
Sum of electronic and thermal Free Energies -966.119262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1500 -3.8357 -0.0017 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2071 -115.8137 -132.7816 10.5926 -0.0140 -0.0029

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