GENERAL INFO

Title: 000041202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 4
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: -1082.44892720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4328 -0.7996 0.5335 4.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0492 -147.7674 -133.7093 14.1325 -5.3558 1.3476

JOB |

Energies

Energy Value Units
SCF Done: -1082.44891808 Eh
Zero-point correction 0.288000 Eh
Thermal correction to Energy 0.308346 Eh
Thermal correction to Enthalpy 0.309290 Eh
Thermal correction to Gibbs Free Energy 0.237504 Eh
Sum of electronic and zero-point Energies -1082.160918 Eh
Sum of electronic and thermal Energies -1082.140572 Eh
Sum of electronic and thermal Enthalpies -1082.139628 Eh
Sum of electronic and thermal Free Energies -1082.211414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4262 -0.8742 0.4683 4.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4454 -147.6846 -133.6119 14.3234 -4.2224 0.3331

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