GENERAL INFO

Title: 000260756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O6
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: -1234.05285299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3212 -1.0430 1.2952 1.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9502 -137.6697 -146.1583 -12.0176 -8.2592 6.6804

JOB |

Energies

Energy Value Units
SCF Done: -1234.05280705 Eh
Zero-point correction 0.319354 Eh
Thermal correction to Energy 0.343079 Eh
Thermal correction to Enthalpy 0.344023 Eh
Thermal correction to Gibbs Free Energy 0.260485 Eh
Sum of electronic and zero-point Energies -1233.733453 Eh
Sum of electronic and thermal Energies -1233.709728 Eh
Sum of electronic and thermal Enthalpies -1233.708784 Eh
Sum of electronic and thermal Free Energies -1233.792322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 -0.1817 -1.6481 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9827 -135.2740 -148.5304 14.3751 -1.4345 -4.4465

Report data Creative Commons License
This HTML file Creative Commons License