GENERAL INFO

Title: 000008521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 N 3 O 7
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: -1187.54507935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0722 1.2656 0.0074 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1341 -149.8684 -125.0797 5.1250 0.0180 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1187.54507213 Eh
Zero-point correction 0.169533 Eh
Thermal correction to Energy 0.186628 Eh
Thermal correction to Enthalpy 0.187572 Eh
Thermal correction to Gibbs Free Energy 0.123075 Eh
Sum of electronic and zero-point Energies -1187.375539 Eh
Sum of electronic and thermal Energies -1187.358445 Eh
Sum of electronic and thermal Enthalpies -1187.357500 Eh
Sum of electronic and thermal Free Energies -1187.421997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 1.2671 0.0076 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3816 -149.6794 -125.0793 4.3729 0.0172 0.0025

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