GENERAL INFO

Title: 000296964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189327
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: -740.680011695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5273 -0.0068 -0.3888 4.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8075 -107.9368 -89.3138 0.0167 -4.1944 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -740.679888921 Eh
Zero-point correction 0.230785 Eh
Thermal correction to Energy 0.243180 Eh
Thermal correction to Enthalpy 0.244125 Eh
Thermal correction to Gibbs Free Energy 0.192273 Eh
Sum of electronic and zero-point Energies -740.449104 Eh
Sum of electronic and thermal Energies -740.436709 Eh
Sum of electronic and thermal Enthalpies -740.435764 Eh
Sum of electronic and thermal Free Energies -740.487616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5345 0.0054 0.2758 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5043 -107.9381 -90.3993 0.0214 3.1296 0.0088

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