GENERAL INFO

Title: 000263538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2
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: -701.483553195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 -0.0870 1.0845 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1300 -101.3814 -82.4504 -1.3968 7.5251 11.9911

JOB |

Energies

Energy Value Units
SCF Done: -701.483579407 Eh
Zero-point correction 0.200762 Eh
Thermal correction to Energy 0.214384 Eh
Thermal correction to Enthalpy 0.215328 Eh
Thermal correction to Gibbs Free Energy 0.158971 Eh
Sum of electronic and zero-point Energies -701.282817 Eh
Sum of electronic and thermal Energies -701.269195 Eh
Sum of electronic and thermal Enthalpies -701.268251 Eh
Sum of electronic and thermal Free Energies -701.324608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2699 -0.0871 -0.9741 3.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2737 -95.8725 -88.4781 -0.1049 -6.9602 14.6236

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