GENERAL INFO

Title: 000146297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1041.95966845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8704 2.1882 -3.7173 6.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7151 -130.4496 -126.1634 -14.7490 17.4815 -3.6977

JOB |

Energies

Energy Value Units
SCF Done: -1041.95965887 Eh
Zero-point correction 0.319602 Eh
Thermal correction to Energy 0.341014 Eh
Thermal correction to Enthalpy 0.341958 Eh
Thermal correction to Gibbs Free Energy 0.266967 Eh
Sum of electronic and zero-point Energies -1041.640056 Eh
Sum of electronic and thermal Energies -1041.618645 Eh
Sum of electronic and thermal Enthalpies -1041.617701 Eh
Sum of electronic and thermal Free Energies -1041.692692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7799 -2.6477 3.5312 6.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2201 -131.2534 -127.6728 14.8802 -16.6910 -2.8510

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