GENERAL INFO

Title: 000147790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 5 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: -1044.07571756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7057 3.4059 -3.3499 9.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3654 -126.1560 -130.6726 -2.5523 -0.4174 -4.9386

JOB |

Energies

Energy Value Units
SCF Done: -1044.07569177 Eh
Zero-point correction 0.347518 Eh
Thermal correction to Energy 0.370078 Eh
Thermal correction to Enthalpy 0.371022 Eh
Thermal correction to Gibbs Free Energy 0.292836 Eh
Sum of electronic and zero-point Energies -1043.728174 Eh
Sum of electronic and thermal Energies -1043.705614 Eh
Sum of electronic and thermal Enthalpies -1043.704669 Eh
Sum of electronic and thermal Free Energies -1043.782855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6922 5.3751 3.2479 9.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8959 -128.1178 -131.0609 5.8222 1.2047 4.7188

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