GENERAL INFO

Title: 000003324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 O 4
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: -1118.17862455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4428 0.6517 1.3526 3.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0237 -125.1447 -131.8956 16.1869 7.7045 9.4794

JOB |

Energies

Energy Value Units
SCF Done: -1118.17857975 Eh
Zero-point correction 0.330651 Eh
Thermal correction to Energy 0.353107 Eh
Thermal correction to Enthalpy 0.354051 Eh
Thermal correction to Gibbs Free Energy 0.275068 Eh
Sum of electronic and zero-point Energies -1117.847929 Eh
Sum of electronic and thermal Energies -1117.825473 Eh
Sum of electronic and thermal Enthalpies -1117.824528 Eh
Sum of electronic and thermal Free Energies -1117.903512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5083 -0.0600 -1.3407 3.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2884 -131.7274 -133.7250 -23.6224 -6.8558 7.6938

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