GENERAL INFO

Title: 000012912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 O 3
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: -928.741139953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3479 -2.5462 1.7937 7.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1533 -130.2462 -120.1866 -24.8362 8.6451 4.8558

JOB |

Energies

Energy Value Units
SCF Done: -928.741130923 Eh
Zero-point correction 0.225615 Eh
Thermal correction to Energy 0.242856 Eh
Thermal correction to Enthalpy 0.243800 Eh
Thermal correction to Gibbs Free Energy 0.178212 Eh
Sum of electronic and zero-point Energies -928.515516 Eh
Sum of electronic and thermal Energies -928.498275 Eh
Sum of electronic and thermal Enthalpies -928.497331 Eh
Sum of electronic and thermal Free Energies -928.562919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3037 3.0236 -1.0995 7.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5335 -130.5173 -118.6952 26.3145 -3.7504 2.7005

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