GENERAL INFO

Title: 000060132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 O 6
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: -1075.52409072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1766 7.7734 0.0256 8.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7025 -118.5771 -123.1643 -9.6909 -3.7999 2.4308

JOB |

Energies

Energy Value Units
SCF Done: -1075.52406955 Eh
Zero-point correction 0.181166 Eh
Thermal correction to Energy 0.198505 Eh
Thermal correction to Enthalpy 0.199449 Eh
Thermal correction to Gibbs Free Energy 0.133281 Eh
Sum of electronic and zero-point Energies -1075.342904 Eh
Sum of electronic and thermal Energies -1075.325565 Eh
Sum of electronic and thermal Enthalpies -1075.324620 Eh
Sum of electronic and thermal Free Energies -1075.390788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0985 -7.7784 0.7550 8.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4668 -118.1894 -122.7761 -9.2760 5.2146 -2.7198

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