GENERAL INFO

Title: 000091350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 N 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1497.61081064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5381 3.7842 -0.0443 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2956 -172.9853 -149.0645 1.5837 -0.0322 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1497.61080238 Eh
Zero-point correction 0.192202 Eh
Thermal correction to Energy 0.214248 Eh
Thermal correction to Enthalpy 0.215192 Eh
Thermal correction to Gibbs Free Energy 0.138818 Eh
Sum of electronic and zero-point Energies -1497.418601 Eh
Sum of electronic and thermal Energies -1497.396554 Eh
Sum of electronic and thermal Enthalpies -1497.395610 Eh
Sum of electronic and thermal Free Energies -1497.471985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5169 -3.7209 0.0247 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3192 -173.0753 -149.0645 -1.7887 0.0251 -0.0363

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