GENERAL INFO

Title: 000230580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.578524988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1042 -0.5312 -1.2489 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8135 -78.8093 -91.9371 -11.9374 1.4571 1.2320

JOB |

Energies

Energy Value Units
SCF Done: -665.578518314 Eh
Zero-point correction 0.226290 Eh
Thermal correction to Energy 0.240286 Eh
Thermal correction to Enthalpy 0.241230 Eh
Thermal correction to Gibbs Free Energy 0.183627 Eh
Sum of electronic and zero-point Energies -665.352228 Eh
Sum of electronic and thermal Energies -665.338232 Eh
Sum of electronic and thermal Enthalpies -665.337288 Eh
Sum of electronic and thermal Free Energies -665.394891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0690 -0.1348 -1.4035 2.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3420 -80.9868 -90.7093 -11.8947 -1.9678 4.5337

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