GENERAL INFO

Title: 000169976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102631
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: -1044.14536426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1554 1.3868 2.1724 5.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3671 -130.5396 -122.6461 -1.9187 3.5685 1.7294

JOB |

Energies

Energy Value Units
SCF Done: -1044.14531208 Eh
Zero-point correction 0.345292 Eh
Thermal correction to Energy 0.369465 Eh
Thermal correction to Enthalpy 0.370409 Eh
Thermal correction to Gibbs Free Energy 0.291413 Eh
Sum of electronic and zero-point Energies -1043.800020 Eh
Sum of electronic and thermal Energies -1043.775847 Eh
Sum of electronic and thermal Enthalpies -1043.774903 Eh
Sum of electronic and thermal Free Energies -1043.853899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1044 -0.3460 2.6549 5.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6314 -130.0998 -122.2917 -3.8302 -1.4841 2.1157

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