GENERAL INFO

Title: 000099497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1039.43883323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5791 -3.0470 1.5269 10.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1946 -123.6289 -121.3171 8.9276 16.7821 3.2663

JOB |

Energies

Energy Value Units
SCF Done: -1039.43887546 Eh
Zero-point correction 0.274361 Eh
Thermal correction to Energy 0.293355 Eh
Thermal correction to Enthalpy 0.294299 Eh
Thermal correction to Gibbs Free Energy 0.225027 Eh
Sum of electronic and zero-point Energies -1039.164514 Eh
Sum of electronic and thermal Energies -1039.145521 Eh
Sum of electronic and thermal Enthalpies -1039.144576 Eh
Sum of electronic and thermal Free Energies -1039.213849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6166 -3.3013 0.0357 10.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6103 -125.3393 -118.0965 2.7459 14.2753 1.1385

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