GENERAL INFO

Title: 000102151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 7 O 10
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: -1826.68041310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7293 -5.9761 -1.0827 6.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8697 -237.1277 -198.4421 7.0658 -12.1978 14.7678

JOB |

Energies

Energy Value Units
SCF Done: -1826.68053015 Eh
Zero-point correction 0.318023 Eh
Thermal correction to Energy 0.348900 Eh
Thermal correction to Enthalpy 0.349844 Eh
Thermal correction to Gibbs Free Energy 0.251066 Eh
Sum of electronic and zero-point Energies -1826.362507 Eh
Sum of electronic and thermal Energies -1826.331630 Eh
Sum of electronic and thermal Enthalpies -1826.330686 Eh
Sum of electronic and thermal Free Energies -1826.429465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5575 -4.7086 -1.6074 6.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4800 -234.5185 -195.6746 -0.6603 -14.8326 4.4169

Report data Creative Commons License
This HTML file Creative Commons License