GENERAL INFO

Title: 000196312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 8
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: -1346.27924633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2421 1.7485 -0.2945 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5377 -151.4671 -144.0208 -24.3321 5.1605 7.8689

JOB |

Energies

Energy Value Units
SCF Done: -1346.27927903 Eh
Zero-point correction 0.319528 Eh
Thermal correction to Energy 0.345584 Eh
Thermal correction to Enthalpy 0.346528 Eh
Thermal correction to Gibbs Free Energy 0.255943 Eh
Sum of electronic and zero-point Energies -1345.959751 Eh
Sum of electronic and thermal Energies -1345.933695 Eh
Sum of electronic and thermal Enthalpies -1345.932751 Eh
Sum of electronic and thermal Free Energies -1346.023336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1364 -2.1019 0.5062 7.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4180 -155.2746 -141.7899 -23.9263 -2.4644 -4.9328

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