GENERAL INFO

Title: 000213227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N6O4
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: -1173.39087642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1180 -0.1367 1.4525 8.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2980 -154.7776 -134.0717 18.2995 -15.8744 0.9928

JOB |

Energies

Energy Value Units
SCF Done: -1173.39084688 Eh
Zero-point correction 0.346294 Eh
Thermal correction to Energy 0.369977 Eh
Thermal correction to Enthalpy 0.370921 Eh
Thermal correction to Gibbs Free Energy 0.289959 Eh
Sum of electronic and zero-point Energies -1173.044553 Eh
Sum of electronic and thermal Energies -1173.020870 Eh
Sum of electronic and thermal Enthalpies -1173.019925 Eh
Sum of electronic and thermal Free Energies -1173.100887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1934 0.7263 0.5995 8.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6246 -151.4357 -142.1590 7.6856 -17.6758 9.7037

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