GENERAL INFO

Title: 000193838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 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: -851.268624433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8763 0.3893 -0.0360 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4487 -117.7250 -109.3710 12.3317 0.3372 0.2395

JOB |

Energies

Energy Value Units
SCF Done: -851.268639791 Eh
Zero-point correction 0.178649 Eh
Thermal correction to Energy 0.192829 Eh
Thermal correction to Enthalpy 0.193774 Eh
Thermal correction to Gibbs Free Energy 0.136984 Eh
Sum of electronic and zero-point Energies -851.089991 Eh
Sum of electronic and thermal Energies -851.075810 Eh
Sum of electronic and thermal Enthalpies -851.074866 Eh
Sum of electronic and thermal Free Energies -851.131656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8961 0.2790 0.0015 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9565 -116.1870 -109.3782 13.6833 -0.0134 -0.0006

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