GENERAL INFO

Title: 000066863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -945.951096106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3836 -0.3921 0.3882 12.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3215 -97.3463 -119.4272 -6.2677 -1.3116 0.6269

JOB |

Energies

Energy Value Units
SCF Done: -945.951097097 Eh
Zero-point correction 0.236387 Eh
Thermal correction to Energy 0.254168 Eh
Thermal correction to Enthalpy 0.255112 Eh
Thermal correction to Gibbs Free Energy 0.188933 Eh
Sum of electronic and zero-point Energies -945.714710 Eh
Sum of electronic and thermal Energies -945.696929 Eh
Sum of electronic and thermal Enthalpies -945.695985 Eh
Sum of electronic and thermal Free Energies -945.762164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3904 -0.3658 -0.0014 12.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7753 -97.2915 -119.5243 5.9577 -0.0438 0.0403

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