GENERAL INFO

Title: 000186687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112323
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: -665.779311413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 -5.3911 5.2187 7.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9384 -84.6116 -87.4266 -9.3182 9.5722 0.2256

JOB |

Energies

Energy Value Units
SCF Done: -665.779316089 Eh
Zero-point correction 0.236010 Eh
Thermal correction to Energy 0.251032 Eh
Thermal correction to Enthalpy 0.251976 Eh
Thermal correction to Gibbs Free Energy 0.193818 Eh
Sum of electronic and zero-point Energies -665.543306 Eh
Sum of electronic and thermal Energies -665.528284 Eh
Sum of electronic and thermal Enthalpies -665.527340 Eh
Sum of electronic and thermal Free Energies -665.585498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 7.5033 -0.0913 7.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8653 -85.6602 -85.8214 13.4442 -0.8424 -0.2124

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