GENERAL INFO

Title: 000291167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3
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: -813.475498171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9090 -0.6226 -1.9369 2.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2675 -105.9536 -98.7168 4.9580 -13.8704 0.3495

JOB |

Energies

Energy Value Units
SCF Done: -813.475501203 Eh
Zero-point correction 0.190186 Eh
Thermal correction to Energy 0.203514 Eh
Thermal correction to Enthalpy 0.204458 Eh
Thermal correction to Gibbs Free Energy 0.148815 Eh
Sum of electronic and zero-point Energies -813.285315 Eh
Sum of electronic and thermal Energies -813.271987 Eh
Sum of electronic and thermal Enthalpies -813.271043 Eh
Sum of electronic and thermal Free Energies -813.326686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9503 -0.4332 -1.9684 2.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5250 -106.7457 -99.0881 4.5350 -13.6300 0.9386

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