GENERAL INFO

Title: 000001585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 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: -1248.35131356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 -0.7641 -0.6580 1.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7491 -133.7116 -155.2595 5.6161 6.8242 7.2139

JOB |

Energies

Energy Value Units
SCF Done: -1248.35130368 Eh
Zero-point correction 0.339838 Eh
Thermal correction to Energy 0.362973 Eh
Thermal correction to Enthalpy 0.363917 Eh
Thermal correction to Gibbs Free Energy 0.286043 Eh
Sum of electronic and zero-point Energies -1248.011466 Eh
Sum of electronic and thermal Energies -1247.988330 Eh
Sum of electronic and thermal Enthalpies -1247.987386 Eh
Sum of electronic and thermal Free Energies -1248.065260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2015 -0.7921 0.6281 1.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4320 -133.2822 -156.0262 -5.9503 6.4359 -6.1275

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