GENERAL INFO

Title: 000278830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O2
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: -814.388246100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3203 6.7468 -0.5570 8.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4465 -93.4490 -107.5092 12.3062 -1.1548 -0.4019

JOB |

Energies

Energy Value Units
SCF Done: -814.388267088 Eh
Zero-point correction 0.196844 Eh
Thermal correction to Energy 0.210404 Eh
Thermal correction to Enthalpy 0.211348 Eh
Thermal correction to Gibbs Free Energy 0.154977 Eh
Sum of electronic and zero-point Energies -814.191423 Eh
Sum of electronic and thermal Energies -814.177863 Eh
Sum of electronic and thermal Enthalpies -814.176919 Eh
Sum of electronic and thermal Free Energies -814.233290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4114 6.7105 0.0161 8.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2275 -92.9408 -107.4852 11.6586 -0.1665 0.1023

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