GENERAL INFO

Title: 000123076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 3 O 6
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: -844.773615416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5664 3.0218 -0.0005 3.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0445 -80.9087 -89.6980 -0.2760 -0.0007 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -844.773616328 Eh
Zero-point correction 0.100808 Eh
Thermal correction to Energy 0.111987 Eh
Thermal correction to Enthalpy 0.112932 Eh
Thermal correction to Gibbs Free Energy 0.062324 Eh
Sum of electronic and zero-point Energies -844.672808 Eh
Sum of electronic and thermal Energies -844.661629 Eh
Sum of electronic and thermal Enthalpies -844.660685 Eh
Sum of electronic and thermal Free Energies -844.711292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5699 -3.0200 -0.0005 3.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9800 -80.8003 -89.6981 -0.4028 0.0007 0.0038

Report data Creative Commons License
This HTML file Creative Commons License