GENERAL INFO

Title: 000077979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 2
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: -929.835671656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7307 -3.1892 6.8486 10.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8855 -105.6952 -107.2854 -4.9703 -25.4118 -4.7858

JOB |

Energies

Energy Value Units
SCF Done: -929.835709953 Eh
Zero-point correction 0.317315 Eh
Thermal correction to Energy 0.338541 Eh
Thermal correction to Enthalpy 0.339485 Eh
Thermal correction to Gibbs Free Energy 0.263207 Eh
Sum of electronic and zero-point Energies -929.518395 Eh
Sum of electronic and thermal Energies -929.497169 Eh
Sum of electronic and thermal Enthalpies -929.496225 Eh
Sum of electronic and thermal Free Energies -929.572503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5557 2.2582 -7.3923 10.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2123 -107.2305 -107.8689 7.4675 26.2739 -3.8452

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