GENERAL INFO

Title: 000020722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 5 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: -1104.35309685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 -1.9030 -0.8510 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8957 -127.0440 -106.2227 -5.2823 1.8607 -3.1470

JOB |

Energies

Energy Value Units
SCF Done: -1104.35306451 Eh
Zero-point correction 0.118755 Eh
Thermal correction to Energy 0.134864 Eh
Thermal correction to Enthalpy 0.135808 Eh
Thermal correction to Gibbs Free Energy 0.073547 Eh
Sum of electronic and zero-point Energies -1104.234310 Eh
Sum of electronic and thermal Energies -1104.218200 Eh
Sum of electronic and thermal Enthalpies -1104.217256 Eh
Sum of electronic and thermal Free Energies -1104.279517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0974 1.8357 -0.6455 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3267 -125.8902 -105.7436 -3.6163 -1.6650 1.1494

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