GENERAL INFO

Title: 000223003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O6
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: -1155.30281288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3001 2.2448 1.1192 6.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5128 -151.3198 -144.9844 15.5482 10.9709 -1.3641

JOB |

Energies

Energy Value Units
SCF Done: -1155.30276463 Eh
Zero-point correction 0.254999 Eh
Thermal correction to Energy 0.278851 Eh
Thermal correction to Enthalpy 0.279795 Eh
Thermal correction to Gibbs Free Energy 0.198961 Eh
Sum of electronic and zero-point Energies -1155.047766 Eh
Sum of electronic and thermal Energies -1155.023913 Eh
Sum of electronic and thermal Enthalpies -1155.022969 Eh
Sum of electronic and thermal Free Energies -1155.103804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1331 2.6771 -1.0929 6.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6878 -153.3333 -144.8570 -11.3226 10.7699 2.0126

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