GENERAL INFO

Title: 000255922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O6
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: -1154.16030621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7779 -0.3478 -0.0645 8.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5499 -138.2366 -132.5238 35.2984 -0.4198 -0.3758

JOB |

Energies

Energy Value Units
SCF Done: -1154.16030212 Eh
Zero-point correction 0.237706 Eh
Thermal correction to Energy 0.256625 Eh
Thermal correction to Enthalpy 0.257569 Eh
Thermal correction to Gibbs Free Energy 0.188555 Eh
Sum of electronic and zero-point Energies -1153.922596 Eh
Sum of electronic and thermal Energies -1153.903677 Eh
Sum of electronic and thermal Enthalpies -1153.902733 Eh
Sum of electronic and thermal Free Energies -1153.971747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7813 0.2504 0.0537 8.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2997 -137.4323 -132.5459 35.0127 0.0900 0.0346

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