GENERAL INFO

Title: 000208857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1212.88098797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2760 4.9948 -1.0316 5.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9457 -157.8226 -143.6179 15.3812 0.3132 0.3752

JOB |

Energies

Energy Value Units
SCF Done: -1212.88101674 Eh
Zero-point correction 0.307119 Eh
Thermal correction to Energy 0.329884 Eh
Thermal correction to Enthalpy 0.330828 Eh
Thermal correction to Gibbs Free Energy 0.249460 Eh
Sum of electronic and zero-point Energies -1212.573897 Eh
Sum of electronic and thermal Energies -1212.551132 Eh
Sum of electronic and thermal Enthalpies -1212.550188 Eh
Sum of electronic and thermal Free Energies -1212.631557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3505 0.7793 2.5605 5.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7884 -121.9867 -143.8052 8.0550 -3.9771 6.8518

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