GENERAL INFO

Title: 000002238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -1118.06058042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3655 0.8374 3.5453 4.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7572 -114.0844 -136.7041 -27.1865 5.9272 -2.9919

JOB |

Energies

Energy Value Units
SCF Done: -1118.06048633 Eh
Zero-point correction 0.249178 Eh
Thermal correction to Energy 0.267197 Eh
Thermal correction to Enthalpy 0.268141 Eh
Thermal correction to Gibbs Free Energy 0.201382 Eh
Sum of electronic and zero-point Energies -1117.811308 Eh
Sum of electronic and thermal Energies -1117.793290 Eh
Sum of electronic and thermal Enthalpies -1117.792346 Eh
Sum of electronic and thermal Free Energies -1117.859104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5199 -0.2833 -3.4822 4.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9766 -104.1791 -137.3138 7.2182 5.3231 2.5337

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