GENERAL INFO

Title: 000064014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -854.876923939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7014 -0.4224 -2.2520 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7397 -110.9677 -113.9557 -2.6186 -10.3385 -0.8629

JOB |

Energies

Energy Value Units
SCF Done: -854.876916669 Eh
Zero-point correction 0.243280 Eh
Thermal correction to Energy 0.260328 Eh
Thermal correction to Enthalpy 0.261272 Eh
Thermal correction to Gibbs Free Energy 0.197544 Eh
Sum of electronic and zero-point Energies -854.633637 Eh
Sum of electronic and thermal Energies -854.616588 Eh
Sum of electronic and thermal Enthalpies -854.615644 Eh
Sum of electronic and thermal Free Energies -854.679373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7249 -0.6123 -2.1895 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8547 -111.2495 -113.5095 -2.8358 -10.5095 -1.2659

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