GENERAL INFO

Title: 000158373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1385.55894520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2841 -2.0549 5.0864 5.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8888 -195.4893 -183.4769 -28.5332 1.5711 7.3390

JOB |

Energies

Energy Value Units
SCF Done: -1385.55897938 Eh
Zero-point correction 0.384031 Eh
Thermal correction to Energy 0.407894 Eh
Thermal correction to Enthalpy 0.408838 Eh
Thermal correction to Gibbs Free Energy 0.331228 Eh
Sum of electronic and zero-point Energies -1385.174948 Eh
Sum of electronic and thermal Energies -1385.151085 Eh
Sum of electronic and thermal Enthalpies -1385.150141 Eh
Sum of electronic and thermal Free Energies -1385.227752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2761 2.0059 5.1077 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1996 -197.1731 -183.5620 -27.8167 -1.7206 -7.1062

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