GENERAL INFO

Title: 000258989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160624
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: -987.487918576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 5.9515 -0.0505 5.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6493 -127.7576 -128.2824 -0.1001 -3.1427 0.0417

JOB |

Energies

Energy Value Units
SCF Done: -987.487965956 Eh
Zero-point correction 0.298707 Eh
Thermal correction to Energy 0.317127 Eh
Thermal correction to Enthalpy 0.318071 Eh
Thermal correction to Gibbs Free Energy 0.248751 Eh
Sum of electronic and zero-point Energies -987.189259 Eh
Sum of electronic and thermal Energies -987.170839 Eh
Sum of electronic and thermal Enthalpies -987.169895 Eh
Sum of electronic and thermal Free Energies -987.239215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -5.9516 -0.0352 5.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3525 -128.1761 -128.5794 -0.1230 -0.9765 -0.0414

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