GENERAL INFO

Title: 000104059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 1
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: -589.444904577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5116 -1.7032 0.0607 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0654 -68.9199 -80.7723 -0.7246 0.8216 1.7677

JOB |

Energies

Energy Value Units
SCF Done: -589.444920171 Eh
Zero-point correction 0.214673 Eh
Thermal correction to Energy 0.226657 Eh
Thermal correction to Enthalpy 0.227602 Eh
Thermal correction to Gibbs Free Energy 0.176373 Eh
Sum of electronic and zero-point Energies -589.230247 Eh
Sum of electronic and thermal Energies -589.218263 Eh
Sum of electronic and thermal Enthalpies -589.217319 Eh
Sum of electronic and thermal Free Energies -589.268547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5066 1.6930 -0.2696 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5144 -68.6876 -81.0389 0.4851 -1.1314 0.1639

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