GENERAL INFO

Title: 000187860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.426864669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1756 4.9330 -0.0039 12.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6349 -106.9774 -89.9864 11.1573 0.0132 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -739.426845909 Eh
Zero-point correction 0.140418 Eh
Thermal correction to Energy 0.152381 Eh
Thermal correction to Enthalpy 0.153325 Eh
Thermal correction to Gibbs Free Energy 0.101754 Eh
Sum of electronic and zero-point Energies -739.286428 Eh
Sum of electronic and thermal Energies -739.274465 Eh
Sum of electronic and thermal Enthalpies -739.273521 Eh
Sum of electronic and thermal Free Energies -739.325092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6365 -5.3896 0.0038 11.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6036 -106.5418 -89.9862 -9.9313 -0.0126 0.0017

Report data Creative Commons License
This HTML file Creative Commons License