GENERAL INFO

Title: 000071646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1043.99912377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7585 -1.3368 0.6945 5.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1065 -128.5145 -137.1241 -6.7440 -12.8319 5.1584

JOB |

Energies

Energy Value Units
SCF Done: -1043.99914037 Eh
Zero-point correction 0.335191 Eh
Thermal correction to Energy 0.357340 Eh
Thermal correction to Enthalpy 0.358284 Eh
Thermal correction to Gibbs Free Energy 0.281511 Eh
Sum of electronic and zero-point Energies -1043.663949 Eh
Sum of electronic and thermal Energies -1043.641800 Eh
Sum of electronic and thermal Enthalpies -1043.640856 Eh
Sum of electronic and thermal Free Energies -1043.717629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7665 -1.3592 0.5709 5.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1356 -128.7886 -137.0302 -6.0013 -12.7111 5.4402

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