GENERAL INFO

Title: 000262167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O4
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: -964.554445456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4916 2.3866 0.0851 6.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5679 -120.7231 -116.6438 2.4827 -1.9515 -4.0669

JOB |

Energies

Energy Value Units
SCF Done: -964.554519824 Eh
Zero-point correction 0.201046 Eh
Thermal correction to Energy 0.217712 Eh
Thermal correction to Enthalpy 0.218656 Eh
Thermal correction to Gibbs Free Energy 0.153858 Eh
Sum of electronic and zero-point Energies -964.353474 Eh
Sum of electronic and thermal Energies -964.336808 Eh
Sum of electronic and thermal Enthalpies -964.335864 Eh
Sum of electronic and thermal Free Energies -964.400661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5948 -2.0847 0.1134 6.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7447 -121.7215 -115.8655 -2.7020 1.9142 -3.2161

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