GENERAL INFO

Title: 000058685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 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: -965.470019610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5980 5.2570 -0.7270 8.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5327 -122.6891 -124.0374 2.5721 -4.4087 3.8792

JOB |

Energies

Energy Value Units
SCF Done: -965.470050965 Eh
Zero-point correction 0.279313 Eh
Thermal correction to Energy 0.297669 Eh
Thermal correction to Enthalpy 0.298613 Eh
Thermal correction to Gibbs Free Energy 0.231683 Eh
Sum of electronic and zero-point Energies -965.190738 Eh
Sum of electronic and thermal Energies -965.172382 Eh
Sum of electronic and thermal Enthalpies -965.171438 Eh
Sum of electronic and thermal Free Energies -965.238368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4943 7.1732 0.2183 8.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5966 -121.3462 -124.0204 0.8013 -5.6566 -2.1372

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