GENERAL INFO

Title: 000151004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 O 3
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: -930.044425245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6662 -0.2525 -2.0834 3.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9311 -121.4426 -107.8743 -17.0667 11.8245 -6.7118

JOB |

Energies

Energy Value Units
SCF Done: -930.044434806 Eh
Zero-point correction 0.333141 Eh
Thermal correction to Energy 0.354375 Eh
Thermal correction to Enthalpy 0.355319 Eh
Thermal correction to Gibbs Free Energy 0.278947 Eh
Sum of electronic and zero-point Energies -929.711294 Eh
Sum of electronic and thermal Energies -929.690060 Eh
Sum of electronic and thermal Enthalpies -929.689116 Eh
Sum of electronic and thermal Free Energies -929.765488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6378 -0.1557 2.1283 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2225 -120.6367 -108.9356 17.8809 10.8279 7.1061

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