GENERAL INFO

Title: 000234791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H9N3O6
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: -1305.19281828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3206 1.0612 3.3134 9.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2213 -151.5293 -160.1562 3.0612 0.2792 -1.9846

JOB |

Energies

Energy Value Units
SCF Done: -1305.19282430 Eh
Zero-point correction 0.240747 Eh
Thermal correction to Energy 0.261417 Eh
Thermal correction to Enthalpy 0.262361 Eh
Thermal correction to Gibbs Free Energy 0.189630 Eh
Sum of electronic and zero-point Energies -1304.952077 Eh
Sum of electronic and thermal Energies -1304.931408 Eh
Sum of electronic and thermal Enthalpies -1304.930464 Eh
Sum of electronic and thermal Free Energies -1305.003194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3320 2.4263 -2.4499 9.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3074 -154.9872 -156.4370 -2.2238 -1.4697 4.6590

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