GENERAL INFO

Title: 000272401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O3
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: -834.266749073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4273 2.3616 1.4240 3.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5143 -95.2264 -109.2640 -24.9205 1.3395 -1.4402

JOB |

Energies

Energy Value Units
SCF Done: -834.266741406 Eh
Zero-point correction 0.185270 Eh
Thermal correction to Energy 0.198635 Eh
Thermal correction to Enthalpy 0.199579 Eh
Thermal correction to Gibbs Free Energy 0.144789 Eh
Sum of electronic and zero-point Energies -834.081471 Eh
Sum of electronic and thermal Energies -834.068107 Eh
Sum of electronic and thermal Enthalpies -834.067163 Eh
Sum of electronic and thermal Free Energies -834.121952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2954 2.4682 -1.3683 3.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4191 -92.3755 -108.9698 24.1973 1.7169 1.7256

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