GENERAL INFO

Title: 000127969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 5
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: -1098.80009482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9789 2.8763 -1.7993 3.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9768 -123.3997 -134.5643 11.1742 -2.0106 -5.0376

JOB |

Energies

Energy Value Units
SCF Done: -1098.80006417 Eh
Zero-point correction 0.289372 Eh
Thermal correction to Energy 0.310948 Eh
Thermal correction to Enthalpy 0.311892 Eh
Thermal correction to Gibbs Free Energy 0.235508 Eh
Sum of electronic and zero-point Energies -1098.510692 Eh
Sum of electronic and thermal Energies -1098.489117 Eh
Sum of electronic and thermal Enthalpies -1098.488172 Eh
Sum of electronic and thermal Free Energies -1098.564556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9352 -3.2663 -0.9615 3.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7210 -122.4353 -136.3463 11.6079 1.0215 1.7026

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