GENERAL INFO

Title: 000065871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 6 O 3
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: -1207.62845017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5972 5.9621 0.8312 8.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1190 -137.5458 -146.5580 -10.5898 -4.4888 -3.4172

JOB |

Energies

Energy Value Units
SCF Done: -1207.62842400 Eh
Zero-point correction 0.271854 Eh
Thermal correction to Energy 0.292328 Eh
Thermal correction to Enthalpy 0.293273 Eh
Thermal correction to Gibbs Free Energy 0.219103 Eh
Sum of electronic and zero-point Energies -1207.356570 Eh
Sum of electronic and thermal Energies -1207.336096 Eh
Sum of electronic and thermal Enthalpies -1207.335151 Eh
Sum of electronic and thermal Free Energies -1207.409321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0861 6.3041 1.4013 8.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7266 -138.7827 -147.2590 -8.7869 -4.2183 -3.4032

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