GENERAL INFO

Title: 000259133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O5
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: -1120.80321138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7683 2.3054 -1.1774 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7818 -142.8398 -133.2540 0.6669 -17.6348 -8.7781

JOB |

Energies

Energy Value Units
SCF Done: -1120.80311011 Eh
Zero-point correction 0.308039 Eh
Thermal correction to Energy 0.329760 Eh
Thermal correction to Enthalpy 0.330704 Eh
Thermal correction to Gibbs Free Energy 0.253490 Eh
Sum of electronic and zero-point Energies -1120.495071 Eh
Sum of electronic and thermal Energies -1120.473350 Eh
Sum of electronic and thermal Enthalpies -1120.472406 Eh
Sum of electronic and thermal Free Energies -1120.549620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 -2.0634 1.7363 2.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2107 -142.3278 -130.2145 7.7929 17.7450 -0.6987

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