GENERAL INFO

Title: 000241978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N7O
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: -998.564347515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 -4.6358 0.2323 5.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7021 -105.5469 -132.1833 11.2761 -0.2745 -1.1894

JOB |

Energies

Energy Value Units
SCF Done: -998.564356735 Eh
Zero-point correction 0.264603 Eh
Thermal correction to Energy 0.283143 Eh
Thermal correction to Enthalpy 0.284087 Eh
Thermal correction to Gibbs Free Energy 0.217218 Eh
Sum of electronic and zero-point Energies -998.299754 Eh
Sum of electronic and thermal Energies -998.281214 Eh
Sum of electronic and thermal Enthalpies -998.280270 Eh
Sum of electronic and thermal Free Energies -998.347139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 4.6249 0.0016 5.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2949 -105.8918 -132.2385 -10.5371 -0.0215 -0.0282

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