GENERAL INFO

Title: 000162228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -969.213536322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3140 -3.6354 -1.1075 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8262 -112.4972 -124.3602 -7.0659 -5.9102 -4.7974

JOB |

Energies

Energy Value Units
SCF Done: -969.213527935 Eh
Zero-point correction 0.274882 Eh
Thermal correction to Energy 0.294800 Eh
Thermal correction to Enthalpy 0.295745 Eh
Thermal correction to Gibbs Free Energy 0.224118 Eh
Sum of electronic and zero-point Energies -968.938646 Eh
Sum of electronic and thermal Energies -968.918728 Eh
Sum of electronic and thermal Enthalpies -968.917783 Eh
Sum of electronic and thermal Free Energies -968.989410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2632 -3.7349 -0.9104 5.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5055 -113.2104 -123.8095 -7.9971 -5.5849 -5.4486

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