GENERAL INFO

Title: 000066861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 O 5
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: -1039.74743504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1731 -2.3936 -1.4932 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0037 -116.4841 -121.2635 -32.1853 -1.9525 2.2976

JOB |

Energies

Energy Value Units
SCF Done: -1039.74743121 Eh
Zero-point correction 0.207244 Eh
Thermal correction to Energy 0.224686 Eh
Thermal correction to Enthalpy 0.225630 Eh
Thermal correction to Gibbs Free Energy 0.158858 Eh
Sum of electronic and zero-point Energies -1039.540188 Eh
Sum of electronic and thermal Energies -1039.522745 Eh
Sum of electronic and thermal Enthalpies -1039.521801 Eh
Sum of electronic and thermal Free Energies -1039.588573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1811 2.4129 -1.4608 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1798 -116.2812 -121.2943 -32.0397 1.4543 -2.2827

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