GENERAL INFO

Title: 000018886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -893.082583802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8565 6.4653 -0.4225 7.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6405 -103.2164 -109.1266 -14.6166 -8.6857 4.9408

JOB |

Energies

Energy Value Units
SCF Done: -893.082563065 Eh
Zero-point correction 0.269034 Eh
Thermal correction to Energy 0.285116 Eh
Thermal correction to Enthalpy 0.286061 Eh
Thermal correction to Gibbs Free Energy 0.223555 Eh
Sum of electronic and zero-point Energies -892.813529 Eh
Sum of electronic and thermal Energies -892.797447 Eh
Sum of electronic and thermal Enthalpies -892.796503 Eh
Sum of electronic and thermal Free Energies -892.859008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8001 6.4089 -1.1559 7.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4137 -102.0411 -109.8271 -16.0540 -6.3494 4.4826

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