GENERAL INFO

Title: 000046551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 2
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: -816.730588305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5501 3.3941 3.0547 7.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8378 -94.0489 -99.7855 16.0487 6.3948 -4.9793

JOB |

Energies

Energy Value Units
SCF Done: -816.730590689 Eh
Zero-point correction 0.238740 Eh
Thermal correction to Energy 0.255048 Eh
Thermal correction to Enthalpy 0.255992 Eh
Thermal correction to Gibbs Free Energy 0.193111 Eh
Sum of electronic and zero-point Energies -816.491851 Eh
Sum of electronic and thermal Energies -816.475543 Eh
Sum of electronic and thermal Enthalpies -816.474599 Eh
Sum of electronic and thermal Free Energies -816.537479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2779 4.3809 -2.1450 7.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7820 -100.1579 -97.4477 -21.3296 0.6997 4.2158

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