GENERAL INFO

Title: 000289708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O5
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: -1039.67506570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 -5.0804 -1.2849 5.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7848 -113.0630 -116.3835 0.8089 2.1755 0.7648

JOB |

Energies

Energy Value Units
SCF Done: -1039.67507189 Eh
Zero-point correction 0.205379 Eh
Thermal correction to Energy 0.223039 Eh
Thermal correction to Enthalpy 0.223983 Eh
Thermal correction to Gibbs Free Energy 0.157433 Eh
Sum of electronic and zero-point Energies -1039.469692 Eh
Sum of electronic and thermal Energies -1039.452033 Eh
Sum of electronic and thermal Enthalpies -1039.451089 Eh
Sum of electronic and thermal Free Energies -1039.517638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 5.2380 0.0810 5.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5908 -112.8136 -116.7440 1.5719 -4.0909 -0.0010

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