GENERAL INFO

Title: 000266812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O4
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: -926.525922655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2296 -0.6711 -0.6922 5.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8236 -132.1302 -106.4537 9.6403 -2.2876 1.4990

JOB |

Energies

Energy Value Units
SCF Done: -926.525920960 Eh
Zero-point correction 0.196617 Eh
Thermal correction to Energy 0.212440 Eh
Thermal correction to Enthalpy 0.213384 Eh
Thermal correction to Gibbs Free Energy 0.152431 Eh
Sum of electronic and zero-point Energies -926.329304 Eh
Sum of electronic and thermal Energies -926.313481 Eh
Sum of electronic and thermal Enthalpies -926.312536 Eh
Sum of electronic and thermal Free Energies -926.373490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2833 -0.3983 0.4556 5.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6921 -129.9068 -107.3483 -12.8525 -3.0414 -4.6820

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