GENERAL INFO

Title: 000042686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -665.745191195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0184 -3.1435 -3.1344 5.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5377 -90.1035 -84.0018 -22.8612 13.6193 0.6393

JOB |

Energies

Energy Value Units
SCF Done: -665.745183985 Eh
Zero-point correction 0.233613 Eh
Thermal correction to Energy 0.250570 Eh
Thermal correction to Enthalpy 0.251515 Eh
Thermal correction to Gibbs Free Energy 0.186407 Eh
Sum of electronic and zero-point Energies -665.511571 Eh
Sum of electronic and thermal Energies -665.494614 Eh
Sum of electronic and thermal Enthalpies -665.493669 Eh
Sum of electronic and thermal Free Energies -665.558777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7270 -3.5525 -2.9594 5.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0477 -94.1928 -84.2594 -21.9027 14.1907 2.3390

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