GENERAL INFO

Title: 000241206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
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: -874.650678769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3988 5.6835 1.5852 6.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6289 -108.1478 -105.0041 13.3078 2.8237 -1.2441

JOB |

Energies

Energy Value Units
SCF Done: -874.650679447 Eh
Zero-point correction 0.234875 Eh
Thermal correction to Energy 0.250026 Eh
Thermal correction to Enthalpy 0.250970 Eh
Thermal correction to Gibbs Free Energy 0.190611 Eh
Sum of electronic and zero-point Energies -874.415804 Eh
Sum of electronic and thermal Energies -874.400654 Eh
Sum of electronic and thermal Enthalpies -874.399710 Eh
Sum of electronic and thermal Free Energies -874.460068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8484 5.6042 0.3942 6.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3564 -105.6877 -104.6760 13.0671 0.1594 -0.4433

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