GENERAL INFO

Title: 000067762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40989
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: -1078.87806080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4417 1.1037 -3.1960 3.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2791 -137.0447 -131.3526 -13.5114 3.0040 6.5425

JOB |

Energies

Energy Value Units
SCF Done: -1078.87808047 Eh
Zero-point correction 0.304341 Eh
Thermal correction to Energy 0.324399 Eh
Thermal correction to Enthalpy 0.325343 Eh
Thermal correction to Gibbs Free Energy 0.254203 Eh
Sum of electronic and zero-point Energies -1078.573739 Eh
Sum of electronic and thermal Energies -1078.553682 Eh
Sum of electronic and thermal Enthalpies -1078.552738 Eh
Sum of electronic and thermal Free Energies -1078.623878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5138 -1.1461 3.1475 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0430 -137.7463 -131.2065 12.9278 -1.9520 6.6338

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