GENERAL INFO

Title: 000101282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 N 4 O 11
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: -1543.29678493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0014 3.8668 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7815 -166.7643 -160.3248 9.6463 0.0593 -0.0664

JOB |

Energies

Energy Value Units
SCF Done: -1543.29678199 Eh
Zero-point correction 0.198723 Eh
Thermal correction to Energy 0.222551 Eh
Thermal correction to Enthalpy 0.223496 Eh
Thermal correction to Gibbs Free Energy 0.140197 Eh
Sum of electronic and zero-point Energies -1543.098059 Eh
Sum of electronic and thermal Energies -1543.074231 Eh
Sum of electronic and thermal Enthalpies -1543.073286 Eh
Sum of electronic and thermal Free Energies -1543.156585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.0129 3.8666 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8481 -167.6974 -159.5273 11.3806 0.0215 -0.0431

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