GENERAL INFO

Title: 000149037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -720.911220450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6149 0.1741 0.0522 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7904 -98.4304 -95.7359 0.9477 -8.1669 0.3266

JOB |

Energies

Energy Value Units
SCF Done: -720.911245196 Eh
Zero-point correction 0.241411 Eh
Thermal correction to Energy 0.256889 Eh
Thermal correction to Enthalpy 0.257833 Eh
Thermal correction to Gibbs Free Energy 0.197686 Eh
Sum of electronic and zero-point Energies -720.669834 Eh
Sum of electronic and thermal Energies -720.654356 Eh
Sum of electronic and thermal Enthalpies -720.653412 Eh
Sum of electronic and thermal Free Energies -720.713559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6139 0.2105 0.0109 4.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8496 -94.5526 -98.5812 -10.2067 0.0500 -0.0210

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