GENERAL INFO

Title: 000278858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O2
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: -854.813258469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1963 5.9112 0.0552 6.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2601 -105.9060 -115.9520 11.4617 -1.1130 -1.3195

JOB |

Energies

Energy Value Units
SCF Done: -854.813262436 Eh
Zero-point correction 0.243772 Eh
Thermal correction to Energy 0.261006 Eh
Thermal correction to Enthalpy 0.261950 Eh
Thermal correction to Gibbs Free Energy 0.194591 Eh
Sum of electronic and zero-point Energies -854.569490 Eh
Sum of electronic and thermal Energies -854.552256 Eh
Sum of electronic and thermal Enthalpies -854.551312 Eh
Sum of electronic and thermal Free Energies -854.618671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7872 -5.6544 0.1684 6.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4408 -102.8946 -116.0540 12.4518 -0.0210 0.9530

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