GENERAL INFO

Title: 000263789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.712300019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1173 7.8732 -0.0006 7.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2048 -91.2129 -97.1633 -15.0735 -0.0009 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -740.712309766 Eh
Zero-point correction 0.227791 Eh
Thermal correction to Energy 0.243207 Eh
Thermal correction to Enthalpy 0.244151 Eh
Thermal correction to Gibbs Free Energy 0.183923 Eh
Sum of electronic and zero-point Energies -740.484519 Eh
Sum of electronic and thermal Energies -740.469103 Eh
Sum of electronic and thermal Enthalpies -740.468158 Eh
Sum of electronic and thermal Free Energies -740.528386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1937 7.8620 0.0006 7.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4133 -92.0480 -97.1635 15.1254 -0.0011 -0.0003

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