GENERAL INFO

Title: 000151694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1077.64396948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7626 4.4796 0.1743 5.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4528 -105.5994 -131.8820 -3.2259 3.0886 0.7707

JOB |

Energies

Energy Value Units
SCF Done: -1077.64398025 Eh
Zero-point correction 0.270726 Eh
Thermal correction to Energy 0.293007 Eh
Thermal correction to Enthalpy 0.293951 Eh
Thermal correction to Gibbs Free Energy 0.216516 Eh
Sum of electronic and zero-point Energies -1077.373255 Eh
Sum of electronic and thermal Energies -1077.350973 Eh
Sum of electronic and thermal Enthalpies -1077.350029 Eh
Sum of electronic and thermal Free Energies -1077.427464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8751 -4.3414 -0.0402 5.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4105 -104.8616 -131.7424 -8.4838 -1.4335 -2.0729

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