GENERAL INFO

Title: 000265550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O2
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: -816.805211242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0546 -10.0614 1.5625 10.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5456 -114.7406 -107.4493 13.1009 -5.7556 -0.4088

JOB |

Energies

Energy Value Units
SCF Done: -816.805218035 Eh
Zero-point correction 0.240760 Eh
Thermal correction to Energy 0.256071 Eh
Thermal correction to Enthalpy 0.257016 Eh
Thermal correction to Gibbs Free Energy 0.197344 Eh
Sum of electronic and zero-point Energies -816.564458 Eh
Sum of electronic and thermal Energies -816.549147 Eh
Sum of electronic and thermal Enthalpies -816.548202 Eh
Sum of electronic and thermal Free Energies -816.607874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2972 -10.1525 0.7176 10.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0051 -116.3188 -107.5297 11.0015 -4.5192 -1.2066

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