GENERAL INFO

Title: 000197351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1195.73056873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7872 3.5209 -1.5052 3.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2094 -152.4535 -140.7370 -12.3282 -10.2816 -3.1736

JOB |

Energies

Energy Value Units
SCF Done: -1195.73056330 Eh
Zero-point correction 0.299017 Eh
Thermal correction to Energy 0.320658 Eh
Thermal correction to Enthalpy 0.321602 Eh
Thermal correction to Gibbs Free Energy 0.247693 Eh
Sum of electronic and zero-point Energies -1195.431546 Eh
Sum of electronic and thermal Energies -1195.409905 Eh
Sum of electronic and thermal Enthalpies -1195.408961 Eh
Sum of electronic and thermal Free Energies -1195.482870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 -3.3245 -1.8375 3.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8768 -151.6820 -140.9895 -14.5287 8.2751 1.9970

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