GENERAL INFO

Title: 000270064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O4
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: -1139.01659188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7337 1.7063 -0.1790 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6230 -145.6148 -139.1081 8.7678 15.9402 -10.1282

JOB |

Energies

Energy Value Units
SCF Done: -1139.01659589 Eh
Zero-point correction 0.325422 Eh
Thermal correction to Energy 0.348740 Eh
Thermal correction to Enthalpy 0.349684 Eh
Thermal correction to Gibbs Free Energy 0.269662 Eh
Sum of electronic and zero-point Energies -1138.691174 Eh
Sum of electronic and thermal Energies -1138.667856 Eh
Sum of electronic and thermal Enthalpies -1138.666912 Eh
Sum of electronic and thermal Free Energies -1138.746934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8044 -0.1706 1.5885 3.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5124 -138.9870 -146.3958 -15.6872 -7.5707 -10.6790

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