GENERAL INFO

Title: 000054738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 3
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: -893.199591210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8388 -0.8165 -1.2331 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6803 -115.4584 -114.0274 16.8550 -2.2125 6.6005

JOB |

Energies

Energy Value Units
SCF Done: -893.199581345 Eh
Zero-point correction 0.264253 Eh
Thermal correction to Energy 0.282575 Eh
Thermal correction to Enthalpy 0.283519 Eh
Thermal correction to Gibbs Free Energy 0.217487 Eh
Sum of electronic and zero-point Energies -892.935328 Eh
Sum of electronic and thermal Energies -892.917006 Eh
Sum of electronic and thermal Enthalpies -892.916062 Eh
Sum of electronic and thermal Free Energies -892.982095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7952 0.9738 -1.2530 4.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6292 -114.9858 -115.1129 16.7147 3.8393 -6.1234

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