GENERAL INFO

Title: 000097054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63866
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: -893.215015626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0336 0.9746 0.3799 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1089 -104.1337 -105.7343 -1.1445 0.4329 1.4597

JOB |

Energies

Energy Value Units
SCF Done: -893.214986242 Eh
Zero-point correction 0.267928 Eh
Thermal correction to Energy 0.285669 Eh
Thermal correction to Enthalpy 0.286613 Eh
Thermal correction to Gibbs Free Energy 0.221386 Eh
Sum of electronic and zero-point Energies -892.947058 Eh
Sum of electronic and thermal Energies -892.929317 Eh
Sum of electronic and thermal Enthalpies -892.928373 Eh
Sum of electronic and thermal Free Energies -892.993600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8524 -1.4577 -0.1868 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0485 -111.8644 -105.7848 -8.7184 2.1362 -0.0829

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