GENERAL INFO

Title: 000248136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O4
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: -755.994729474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0745 -7.0392 0.0001 9.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8718 -75.3356 -86.5363 -4.4551 0.0026 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -755.994731088 Eh
Zero-point correction 0.143047 Eh
Thermal correction to Energy 0.154933 Eh
Thermal correction to Enthalpy 0.155877 Eh
Thermal correction to Gibbs Free Energy 0.104027 Eh
Sum of electronic and zero-point Energies -755.851684 Eh
Sum of electronic and thermal Energies -755.839798 Eh
Sum of electronic and thermal Enthalpies -755.838854 Eh
Sum of electronic and thermal Free Energies -755.890704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0054 7.0983 -0.0001 9.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9985 -74.8158 -86.5363 4.4760 -0.0022 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License