GENERAL INFO

Title: 000047628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31197
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: -1039.44379002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0544 0.0954 -0.5273 10.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9919 -128.9679 -119.9970 2.0874 -4.7157 -5.6047

JOB |

Energies

Energy Value Units
SCF Done: -1039.44378250 Eh
Zero-point correction 0.274827 Eh
Thermal correction to Energy 0.292628 Eh
Thermal correction to Enthalpy 0.293572 Eh
Thermal correction to Gibbs Free Energy 0.227513 Eh
Sum of electronic and zero-point Energies -1039.168955 Eh
Sum of electronic and thermal Energies -1039.151155 Eh
Sum of electronic and thermal Enthalpies -1039.150210 Eh
Sum of electronic and thermal Free Energies -1039.216269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0460 -0.0672 -0.6701 10.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0174 -130.9330 -117.9226 1.3583 -3.9810 -3.1754

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