GENERAL INFO

Title: 000126744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -931.223831783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5183 2.1526 -0.3051 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5991 -128.2831 -112.3780 18.8164 6.5178 0.0376

JOB |

Energies

Energy Value Units
SCF Done: -931.223847698 Eh
Zero-point correction 0.271481 Eh
Thermal correction to Energy 0.290804 Eh
Thermal correction to Enthalpy 0.291748 Eh
Thermal correction to Gibbs Free Energy 0.217668 Eh
Sum of electronic and zero-point Energies -930.952367 Eh
Sum of electronic and thermal Energies -930.933044 Eh
Sum of electronic and thermal Enthalpies -930.932100 Eh
Sum of electronic and thermal Free Energies -931.006179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5309 -2.1282 -0.4287 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9678 -128.2247 -112.7254 18.6070 -4.7520 -0.3719

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