GENERAL INFO

Title: 000256191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O2
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: -987.483705184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2561 -1.3285 0.8298 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1994 -133.5557 -125.0810 -25.1828 -8.6757 -4.8936

JOB |

Energies

Energy Value Units
SCF Done: -987.483710814 Eh
Zero-point correction 0.295510 Eh
Thermal correction to Energy 0.315197 Eh
Thermal correction to Enthalpy 0.316141 Eh
Thermal correction to Gibbs Free Energy 0.245148 Eh
Sum of electronic and zero-point Energies -987.188201 Eh
Sum of electronic and thermal Energies -987.168514 Eh
Sum of electronic and thermal Enthalpies -987.167570 Eh
Sum of electronic and thermal Free Energies -987.238563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5394 1.2596 0.8009 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6142 -123.9199 -125.5363 -21.7484 10.3805 3.2104

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