GENERAL INFO

Title: 000295946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O4
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: -933.877241367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2467 3.0191 0.5909 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0247 -105.2597 -135.2959 -1.4083 12.7564 -0.3077

JOB |

Energies

Energy Value Units
SCF Done: -933.877241627 Eh
Zero-point correction 0.328971 Eh
Thermal correction to Energy 0.351499 Eh
Thermal correction to Enthalpy 0.352443 Eh
Thermal correction to Gibbs Free Energy 0.270227 Eh
Sum of electronic and zero-point Energies -933.548271 Eh
Sum of electronic and thermal Energies -933.525743 Eh
Sum of electronic and thermal Enthalpies -933.524799 Eh
Sum of electronic and thermal Free Energies -933.607015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 2.6817 -1.4922 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9739 -107.9207 -134.0774 2.7359 3.2807 -9.8297

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