GENERAL INFO

Title: 000132491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 6 O 5
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: -1249.58983502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 -2.3021 14.4142 14.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2739 -143.5211 -155.3286 -10.2607 -6.5501 1.6801

JOB |

Energies

Energy Value Units
SCF Done: -1249.58980084 Eh
Zero-point correction 0.369679 Eh
Thermal correction to Energy 0.396300 Eh
Thermal correction to Enthalpy 0.397244 Eh
Thermal correction to Gibbs Free Energy 0.309245 Eh
Sum of electronic and zero-point Energies -1249.220122 Eh
Sum of electronic and thermal Energies -1249.193501 Eh
Sum of electronic and thermal Enthalpies -1249.192557 Eh
Sum of electronic and thermal Free Energies -1249.280556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5713 13.9072 0.9735 14.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4130 -153.7166 -144.9207 -11.6659 9.0322 -2.6796

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