GENERAL INFO

Title: 000063820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1233.19818120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4984 -2.8457 0.1292 6.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9919 -163.2102 -142.5431 23.7721 -0.2123 0.2021

JOB |

Energies

Energy Value Units
SCF Done: -1233.19813873 Eh
Zero-point correction 0.358827 Eh
Thermal correction to Energy 0.381401 Eh
Thermal correction to Enthalpy 0.382345 Eh
Thermal correction to Gibbs Free Energy 0.302981 Eh
Sum of electronic and zero-point Energies -1232.839311 Eh
Sum of electronic and thermal Energies -1232.816738 Eh
Sum of electronic and thermal Enthalpies -1232.815794 Eh
Sum of electronic and thermal Free Energies -1232.895158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5183 1.9185 2.0555 6.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0500 -151.1936 -154.6109 -15.4763 -17.7524 -10.2177

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