GENERAL INFO

Title: 000129025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 5
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: -1118.29213570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1798 -8.0306 1.3156 8.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0125 -134.7316 -131.8353 18.9593 19.5385 -1.9016

JOB |

Energies

Energy Value Units
SCF Done: -1118.29212059 Eh
Zero-point correction 0.261369 Eh
Thermal correction to Energy 0.282403 Eh
Thermal correction to Enthalpy 0.283347 Eh
Thermal correction to Gibbs Free Energy 0.209075 Eh
Sum of electronic and zero-point Energies -1118.030752 Eh
Sum of electronic and thermal Energies -1118.009718 Eh
Sum of electronic and thermal Enthalpies -1118.008773 Eh
Sum of electronic and thermal Free Energies -1118.083045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0976 -8.1337 -0.3007 8.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3144 -135.0300 -132.7164 -15.8505 21.2181 2.5394

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