GENERAL INFO

Title: 000129997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1044.38628836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6520 1.7324 -2.9056 3.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4380 -138.9920 -121.9082 -9.5528 2.4808 8.9430

JOB |

Energies

Energy Value Units
SCF Done: -1044.38632822 Eh
Zero-point correction 0.280294 Eh
Thermal correction to Energy 0.300786 Eh
Thermal correction to Enthalpy 0.301730 Eh
Thermal correction to Gibbs Free Energy 0.229504 Eh
Sum of electronic and zero-point Energies -1044.106034 Eh
Sum of electronic and thermal Energies -1044.085543 Eh
Sum of electronic and thermal Enthalpies -1044.084598 Eh
Sum of electronic and thermal Free Energies -1044.156824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7105 1.4596 3.0191 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4421 -137.1886 -123.9798 9.6344 3.6129 -10.2632

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