GENERAL INFO

Title: 000100317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81640
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: -1039.42522441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0460 5.7877 -2.1119 7.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6049 -124.3941 -119.3083 18.2394 -1.9541 -1.1295

JOB |

Energies

Energy Value Units
SCF Done: -1039.42523196 Eh
Zero-point correction 0.274410 Eh
Thermal correction to Energy 0.293222 Eh
Thermal correction to Enthalpy 0.294166 Eh
Thermal correction to Gibbs Free Energy 0.225976 Eh
Sum of electronic and zero-point Energies -1039.150822 Eh
Sum of electronic and thermal Energies -1039.132010 Eh
Sum of electronic and thermal Enthalpies -1039.131066 Eh
Sum of electronic and thermal Free Energies -1039.199256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0403 -6.1653 0.0544 7.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7051 -122.3944 -120.7405 18.8914 -5.2302 3.0875

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