GENERAL INFO

Title: 000256468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162786
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: -816.795215367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9991 0.1287 -1.8257 4.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3109 -94.7820 -105.4229 -1.8164 -2.5580 3.9674

JOB |

Energies

Energy Value Units
SCF Done: -816.795239229 Eh
Zero-point correction 0.243391 Eh
Thermal correction to Energy 0.257684 Eh
Thermal correction to Enthalpy 0.258628 Eh
Thermal correction to Gibbs Free Energy 0.200678 Eh
Sum of electronic and zero-point Energies -816.551848 Eh
Sum of electronic and thermal Energies -816.537555 Eh
Sum of electronic and thermal Enthalpies -816.536611 Eh
Sum of electronic and thermal Free Energies -816.594561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9331 -1.2987 -1.4796 4.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6049 -102.1316 -98.0422 0.6341 3.6458 -6.2845

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