GENERAL INFO

Title: 000261449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4
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: -969.483490988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8110 -1.3231 1.0725 2.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6502 -115.5481 -118.4644 16.2229 -1.9491 -2.8387

JOB |

Energies

Energy Value Units
SCF Done: -969.483511798 Eh
Zero-point correction 0.290026 Eh
Thermal correction to Energy 0.310883 Eh
Thermal correction to Enthalpy 0.311827 Eh
Thermal correction to Gibbs Free Energy 0.235977 Eh
Sum of electronic and zero-point Energies -969.193486 Eh
Sum of electronic and thermal Energies -969.172629 Eh
Sum of electronic and thermal Enthalpies -969.171684 Eh
Sum of electronic and thermal Free Energies -969.247535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8091 -1.6347 0.4837 2.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6400 -115.1857 -119.7451 -11.8330 11.0459 -2.0692

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