GENERAL INFO

Title: 000088946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 6 O 10
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: -1539.40925763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6729 -1.0476 1.7342 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9631 -177.2352 -173.4902 9.7111 -4.2495 -12.8334

JOB |

Energies

Energy Value Units
SCF Done: -1539.40928772 Eh
Zero-point correction 0.199348 Eh
Thermal correction to Energy 0.222943 Eh
Thermal correction to Enthalpy 0.223887 Eh
Thermal correction to Gibbs Free Energy 0.143357 Eh
Sum of electronic and zero-point Energies -1539.209940 Eh
Sum of electronic and thermal Energies -1539.186345 Eh
Sum of electronic and thermal Enthalpies -1539.185401 Eh
Sum of electronic and thermal Free Energies -1539.265930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 -0.6939 -1.8429 2.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7461 -187.5230 -161.3526 -1.8058 6.9704 1.1059

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