GENERAL INFO

Title: 000122708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 2
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: -664.561602999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2142 2.6092 -0.9607 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4559 -85.0817 -82.8771 7.3591 1.5734 1.9484

JOB |

Energies

Energy Value Units
SCF Done: -664.561602176 Eh
Zero-point correction 0.214532 Eh
Thermal correction to Energy 0.229037 Eh
Thermal correction to Enthalpy 0.229982 Eh
Thermal correction to Gibbs Free Energy 0.170092 Eh
Sum of electronic and zero-point Energies -664.347070 Eh
Sum of electronic and thermal Energies -664.332565 Eh
Sum of electronic and thermal Enthalpies -664.331621 Eh
Sum of electronic and thermal Free Energies -664.391510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2167 -2.6459 0.8500 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8368 -85.4107 -82.8305 -7.8690 -1.4000 1.7487

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