GENERAL INFO

Title: 000013241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10173
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: -589.391657121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2128 -0.8995 0.0386 4.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8460 -68.5514 -81.3672 -1.4548 -1.1301 2.4768

JOB |

Energies

Energy Value Units
SCF Done: -589.391655496 Eh
Zero-point correction 0.210895 Eh
Thermal correction to Energy 0.224350 Eh
Thermal correction to Enthalpy 0.225294 Eh
Thermal correction to Gibbs Free Energy 0.169493 Eh
Sum of electronic and zero-point Energies -589.180760 Eh
Sum of electronic and thermal Energies -589.167305 Eh
Sum of electronic and thermal Enthalpies -589.166361 Eh
Sum of electronic and thermal Free Energies -589.222162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2275 -0.8122 0.1556 4.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3466 -68.3037 -81.6149 -2.3563 -1.6855 1.4758

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