GENERAL INFO

Title: 000260958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O5
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: -1040.92125949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3047 3.0001 0.6644 9.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6453 -133.6321 -117.3408 -14.7708 -6.9646 7.2770

JOB |

Energies

Energy Value Units
SCF Done: -1040.92126908 Eh
Zero-point correction 0.228720 Eh
Thermal correction to Energy 0.246792 Eh
Thermal correction to Enthalpy 0.247736 Eh
Thermal correction to Gibbs Free Energy 0.180924 Eh
Sum of electronic and zero-point Energies -1040.692549 Eh
Sum of electronic and thermal Energies -1040.674477 Eh
Sum of electronic and thermal Enthalpies -1040.673533 Eh
Sum of electronic and thermal Free Energies -1040.740345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4430 -2.6000 -0.2970 9.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8354 -134.1094 -118.5518 15.6113 6.9454 7.6877

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