GENERAL INFO

Title: 000130684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 7 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: -1113.14177339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3209 -3.3214 -2.9578 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2298 -136.9708 -133.1171 2.4601 32.5938 -2.6563

JOB |

Energies

Energy Value Units
SCF Done: -1113.14178840 Eh
Zero-point correction 0.309750 Eh
Thermal correction to Energy 0.332740 Eh
Thermal correction to Enthalpy 0.333684 Eh
Thermal correction to Gibbs Free Energy 0.254802 Eh
Sum of electronic and zero-point Energies -1112.832038 Eh
Sum of electronic and thermal Energies -1112.809048 Eh
Sum of electronic and thermal Enthalpies -1112.808104 Eh
Sum of electronic and thermal Free Energies -1112.886986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6255 2.7489 2.9803 6.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5076 -129.2359 -135.6507 38.0026 8.8991 0.1612

Report data Creative Commons License
This HTML file Creative Commons License