GENERAL INFO

Title: 000217645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132504
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: -701.494219715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 -1.4164 -2.1880 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1510 -91.6920 -88.6966 5.1165 11.2912 6.2893

JOB |

Energies

Energy Value Units
SCF Done: -701.494214631 Eh
Zero-point correction 0.202180 Eh
Thermal correction to Energy 0.215522 Eh
Thermal correction to Enthalpy 0.216466 Eh
Thermal correction to Gibbs Free Energy 0.160869 Eh
Sum of electronic and zero-point Energies -701.292034 Eh
Sum of electronic and thermal Energies -701.278693 Eh
Sum of electronic and thermal Enthalpies -701.277749 Eh
Sum of electronic and thermal Free Energies -701.333345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2424 -1.5536 -2.1166 2.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8430 -91.7010 -90.5095 4.1070 10.2733 5.3846

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