GENERAL INFO

Title: 000110106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 5 O 4
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: -1308.27809431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0418 2.1680 5.0801 10.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0284 -162.4414 -164.8726 -4.2108 -29.0298 -1.7111

JOB |

Energies

Energy Value Units
SCF Done: -1308.27806793 Eh
Zero-point correction 0.355772 Eh
Thermal correction to Energy 0.382546 Eh
Thermal correction to Enthalpy 0.383491 Eh
Thermal correction to Gibbs Free Energy 0.293205 Eh
Sum of electronic and zero-point Energies -1307.922295 Eh
Sum of electronic and thermal Energies -1307.895522 Eh
Sum of electronic and thermal Enthalpies -1307.894577 Eh
Sum of electronic and thermal Free Energies -1307.984863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0395 -3.9455 -3.8711 10.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0245 -166.0297 -160.6011 19.8707 20.5945 -1.8712

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