GENERAL INFO

Title: 000189987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 3 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: -963.374105475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6349 1.7233 -0.1066 7.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2898 -112.4595 -118.6079 12.9793 -0.7500 -0.3329

JOB |

Energies

Energy Value Units
SCF Done: -963.374122786 Eh
Zero-point correction 0.180187 Eh
Thermal correction to Energy 0.195424 Eh
Thermal correction to Enthalpy 0.196368 Eh
Thermal correction to Gibbs Free Energy 0.135650 Eh
Sum of electronic and zero-point Energies -963.193935 Eh
Sum of electronic and thermal Energies -963.178699 Eh
Sum of electronic and thermal Enthalpies -963.177755 Eh
Sum of electronic and thermal Free Energies -963.238473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6109 -1.8296 -0.0076 7.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4487 -112.6373 -118.6257 12.5442 0.0586 0.0528

Report data Creative Commons License
This HTML file Creative Commons License