GENERAL INFO

Title: 000059712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37555
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: -1075.53237124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9161 0.9918 3.3545 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7146 -130.4593 -116.3210 9.7514 -12.4254 2.5083

JOB |

Energies

Energy Value Units
SCF Done: -1075.53236552 Eh
Zero-point correction 0.181348 Eh
Thermal correction to Energy 0.198619 Eh
Thermal correction to Enthalpy 0.199563 Eh
Thermal correction to Gibbs Free Energy 0.133762 Eh
Sum of electronic and zero-point Energies -1075.351018 Eh
Sum of electronic and thermal Energies -1075.333747 Eh
Sum of electronic and thermal Enthalpies -1075.332802 Eh
Sum of electronic and thermal Free Energies -1075.398604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0217 0.3668 3.4494 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7387 -128.5245 -117.7321 11.5503 9.4872 3.1506

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