GENERAL INFO

Title: 000127787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 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: -1176.76727079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4174 -3.4881 -5.7981 8.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8264 -134.6683 -157.2250 6.4302 -49.7674 -15.5977

JOB |

Energies

Energy Value Units
SCF Done: -1176.76728037 Eh
Zero-point correction 0.316221 Eh
Thermal correction to Energy 0.339479 Eh
Thermal correction to Enthalpy 0.340423 Eh
Thermal correction to Gibbs Free Energy 0.261123 Eh
Sum of electronic and zero-point Energies -1176.451060 Eh
Sum of electronic and thermal Energies -1176.427801 Eh
Sum of electronic and thermal Enthalpies -1176.426857 Eh
Sum of electronic and thermal Free Energies -1176.506157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8237 3.6991 -6.6054 8.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9899 -136.3627 -140.4994 11.3077 48.6507 9.1663

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