GENERAL INFO

Title: 000052818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -1021.13519562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3143 9.6205 3.6915 13.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4704 -124.8907 -122.6844 -26.9993 -0.9221 -0.9348

JOB |

Energies

Energy Value Units
SCF Done: -1021.13523985 Eh
Zero-point correction 0.239466 Eh
Thermal correction to Energy 0.259004 Eh
Thermal correction to Enthalpy 0.259948 Eh
Thermal correction to Gibbs Free Energy 0.188850 Eh
Sum of electronic and zero-point Energies -1020.895774 Eh
Sum of electronic and thermal Energies -1020.876236 Eh
Sum of electronic and thermal Enthalpies -1020.875292 Eh
Sum of electronic and thermal Free Energies -1020.946390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7301 10.6847 -1.6004 13.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2300 -122.0226 -122.6463 -22.2794 10.4667 1.2962

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