GENERAL INFO

Title: 000142797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 N 8 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: -1647.52190588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8221 -0.0052 -0.7928 1.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3987 -184.3410 -181.3853 -0.0197 -2.7601 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -1647.52191261 Eh
Zero-point correction 0.185923 Eh
Thermal correction to Energy 0.210591 Eh
Thermal correction to Enthalpy 0.211535 Eh
Thermal correction to Gibbs Free Energy 0.126883 Eh
Sum of electronic and zero-point Energies -1647.335990 Eh
Sum of electronic and thermal Energies -1647.311322 Eh
Sum of electronic and thermal Enthalpies -1647.310378 Eh
Sum of electronic and thermal Free Energies -1647.395029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8490 0.0053 -0.7637 1.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5797 -184.3404 -181.1370 -0.0154 1.8442 0.0238

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