GENERAL INFO

Title: 000130096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 3
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: -910.266384342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9287 -0.6965 5.6050 9.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2963 -111.2191 -120.7821 4.2072 0.5861 4.9476

JOB |

Energies

Energy Value Units
SCF Done: -910.266315089 Eh
Zero-point correction 0.271265 Eh
Thermal correction to Energy 0.291367 Eh
Thermal correction to Enthalpy 0.292312 Eh
Thermal correction to Gibbs Free Energy 0.218568 Eh
Sum of electronic and zero-point Energies -909.995050 Eh
Sum of electronic and thermal Energies -909.974948 Eh
Sum of electronic and thermal Enthalpies -909.974003 Eh
Sum of electronic and thermal Free Energies -910.047747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7864 0.1546 4.1893 9.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0400 -110.8203 -120.0896 3.8665 -0.2996 -4.8409

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