GENERAL INFO

Title: 000005081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1132.70634563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4550 1.9589 2.0505 3.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2384 -138.2471 -140.9456 -15.5686 -1.3934 -3.2482

JOB |

Energies

Energy Value Units
SCF Done: -1132.70633601 Eh
Zero-point correction 0.280493 Eh
Thermal correction to Energy 0.302246 Eh
Thermal correction to Enthalpy 0.303190 Eh
Thermal correction to Gibbs Free Energy 0.228075 Eh
Sum of electronic and zero-point Energies -1132.425843 Eh
Sum of electronic and thermal Energies -1132.404090 Eh
Sum of electronic and thermal Enthalpies -1132.403146 Eh
Sum of electronic and thermal Free Energies -1132.478261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5740 -1.7246 -2.1696 3.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0169 -136.3450 -141.2413 15.4523 3.0827 -2.3225

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