GENERAL INFO

Title: 000146962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 4
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: -1078.93171227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6848 0.4401 -1.5435 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8715 -139.0589 -125.7501 -2.2553 -2.4986 -3.2293

JOB |

Energies

Energy Value Units
SCF Done: -1078.93176637 Eh
Zero-point correction 0.306646 Eh
Thermal correction to Energy 0.327004 Eh
Thermal correction to Enthalpy 0.327948 Eh
Thermal correction to Gibbs Free Energy 0.255972 Eh
Sum of electronic and zero-point Energies -1078.625121 Eh
Sum of electronic and thermal Energies -1078.604762 Eh
Sum of electronic and thermal Enthalpies -1078.603818 Eh
Sum of electronic and thermal Free Energies -1078.675795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 -0.0120 -1.6607 2.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1377 -139.1901 -125.1571 -3.1854 1.3760 0.5096

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