GENERAL INFO

Title: 000260540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159429
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: -969.532709098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 7.2114 0.0099 7.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2064 -121.2948 -116.8634 0.6908 0.0066 -0.0206

JOB |

Energies

Energy Value Units
SCF Done: -969.532690917 Eh
Zero-point correction 0.291131 Eh
Thermal correction to Energy 0.311785 Eh
Thermal correction to Enthalpy 0.312729 Eh
Thermal correction to Gibbs Free Energy 0.239381 Eh
Sum of electronic and zero-point Energies -969.241560 Eh
Sum of electronic and thermal Energies -969.220906 Eh
Sum of electronic and thermal Enthalpies -969.219962 Eh
Sum of electronic and thermal Free Energies -969.293310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 7.2023 0.0002 7.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1716 -122.8311 -116.8633 0.0528 0.0017 0.0005

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