GENERAL INFO

Title: 000009913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 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: -1081.29402079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 -3.8083 -0.0343 3.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0856 -147.4827 -128.7217 -3.8817 -1.7272 1.4869

JOB |

Energies

Energy Value Units
SCF Done: -1081.29403145 Eh
Zero-point correction 0.347952 Eh
Thermal correction to Energy 0.371046 Eh
Thermal correction to Enthalpy 0.371990 Eh
Thermal correction to Gibbs Free Energy 0.295062 Eh
Sum of electronic and zero-point Energies -1080.946080 Eh
Sum of electronic and thermal Energies -1080.922986 Eh
Sum of electronic and thermal Enthalpies -1080.922042 Eh
Sum of electronic and thermal Free Energies -1080.998969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4557 -3.7872 -0.0746 3.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7664 -147.4073 -128.7139 -2.6104 -1.8807 1.2361

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