GENERAL INFO

Title: 000058088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35571
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: -816.814472010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0449 0.8049 0.1864 2.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9690 -102.2294 -108.6202 -5.9872 -2.1887 0.5789

JOB |

Energies

Energy Value Units
SCF Done: -816.814467895 Eh
Zero-point correction 0.238503 Eh
Thermal correction to Energy 0.254954 Eh
Thermal correction to Enthalpy 0.255899 Eh
Thermal correction to Gibbs Free Energy 0.192435 Eh
Sum of electronic and zero-point Energies -816.575965 Eh
Sum of electronic and thermal Energies -816.559513 Eh
Sum of electronic and thermal Enthalpies -816.558569 Eh
Sum of electronic and thermal Free Energies -816.622033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0298 -0.8457 -0.1709 2.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8646 -102.1375 -108.6803 6.4025 1.7328 0.4240

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