GENERAL INFO

Title: 000149878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80890
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: -931.112171870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3074 -1.8122 2.0528 5.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8736 -99.4666 -109.4484 0.6068 -0.7881 1.1147

JOB |

Energies

Energy Value Units
SCF Done: -931.112186389 Eh
Zero-point correction 0.270028 Eh
Thermal correction to Energy 0.289162 Eh
Thermal correction to Enthalpy 0.290106 Eh
Thermal correction to Gibbs Free Energy 0.220655 Eh
Sum of electronic and zero-point Energies -930.842158 Eh
Sum of electronic and thermal Energies -930.823025 Eh
Sum of electronic and thermal Enthalpies -930.822081 Eh
Sum of electronic and thermal Free Energies -930.891531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1508 2.2145 -1.9806 5.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2200 -99.9245 -109.6701 -3.6644 1.1622 1.7678

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