GENERAL INFO

Title: 000048864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1249.38219991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2989 0.0411 -1.8691 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6847 -144.2231 -144.6672 5.8567 4.3156 14.5401

JOB |

Energies

Energy Value Units
SCF Done: -1249.38212875 Eh
Zero-point correction 0.358103 Eh
Thermal correction to Energy 0.382079 Eh
Thermal correction to Enthalpy 0.383023 Eh
Thermal correction to Gibbs Free Energy 0.302181 Eh
Sum of electronic and zero-point Energies -1249.024026 Eh
Sum of electronic and thermal Energies -1249.000050 Eh
Sum of electronic and thermal Enthalpies -1248.999106 Eh
Sum of electronic and thermal Free Energies -1249.079947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -0.3813 1.8384 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3405 -137.4555 -150.7776 -6.8553 3.0293 -13.2650

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