GENERAL INFO

Title: 000058856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 3 O 2
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: -851.163269117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4691 2.0367 1.1786 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3673 -100.4295 -111.8237 -2.2045 1.3494 -2.6391

JOB |

Energies

Energy Value Units
SCF Done: -851.163224308 Eh
Zero-point correction 0.175506 Eh
Thermal correction to Energy 0.190256 Eh
Thermal correction to Enthalpy 0.191200 Eh
Thermal correction to Gibbs Free Energy 0.132042 Eh
Sum of electronic and zero-point Energies -850.987719 Eh
Sum of electronic and thermal Energies -850.972969 Eh
Sum of electronic and thermal Enthalpies -850.972025 Eh
Sum of electronic and thermal Free Energies -851.031183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6847 2.0914 -0.6959 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6146 -102.8848 -110.2714 8.0973 2.8523 4.8348

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