GENERAL INFO

Title: 000089335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58126
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: -664.556260653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5218 -5.7378 0.5479 5.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5409 -84.2549 -87.0148 -0.3407 17.2945 3.7914

JOB |

Energies

Energy Value Units
SCF Done: -664.556293661 Eh
Zero-point correction 0.213651 Eh
Thermal correction to Energy 0.228832 Eh
Thermal correction to Enthalpy 0.229776 Eh
Thermal correction to Gibbs Free Energy 0.169889 Eh
Sum of electronic and zero-point Energies -664.342642 Eh
Sum of electronic and thermal Energies -664.327462 Eh
Sum of electronic and thermal Enthalpies -664.326518 Eh
Sum of electronic and thermal Free Energies -664.386405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3495 5.3562 -2.2420 5.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4887 -82.8505 -89.0476 -4.6959 -17.0252 3.6237

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