GENERAL INFO

Title: 000164946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 O 8
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: -1279.81412150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0340 -156.8453 -156.8391 -0.0011 0.0005 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1279.81426466 Eh
Zero-point correction 0.181082 Eh
Thermal correction to Energy 0.201316 Eh
Thermal correction to Enthalpy 0.202260 Eh
Thermal correction to Gibbs Free Energy 0.127253 Eh
Sum of electronic and zero-point Energies -1279.633183 Eh
Sum of electronic and thermal Energies -1279.612949 Eh
Sum of electronic and thermal Enthalpies -1279.612005 Eh
Sum of electronic and thermal Free Energies -1279.687012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0009 -0.0011 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0314 -156.8525 -156.8310 0.0183 0.0195 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License