GENERAL INFO

Title: 000060773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1135.36291108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1758 4.6817 0.5946 13.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9972 -133.9902 -121.0066 -14.7308 -14.4794 4.0685

JOB |

Energies

Energy Value Units
SCF Done: -1135.36293181 Eh
Zero-point correction 0.341064 Eh
Thermal correction to Energy 0.364928 Eh
Thermal correction to Enthalpy 0.365872 Eh
Thermal correction to Gibbs Free Energy 0.285595 Eh
Sum of electronic and zero-point Energies -1135.021868 Eh
Sum of electronic and thermal Energies -1134.998004 Eh
Sum of electronic and thermal Enthalpies -1134.997060 Eh
Sum of electronic and thermal Free Energies -1135.077337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9179 5.0926 -1.7483 13.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5923 -131.6361 -122.3520 -18.6655 -3.5669 8.2108

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