GENERAL INFO

Title: 000034578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -929.907513645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6508 0.4902 -2.4001 9.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6581 -116.5000 -108.0138 -4.0772 4.8550 -4.5715

JOB |

Energies

Energy Value Units
SCF Done: -929.907532828 Eh
Zero-point correction 0.246515 Eh
Thermal correction to Energy 0.264759 Eh
Thermal correction to Enthalpy 0.265703 Eh
Thermal correction to Gibbs Free Energy 0.197651 Eh
Sum of electronic and zero-point Energies -929.661018 Eh
Sum of electronic and thermal Energies -929.642774 Eh
Sum of electronic and thermal Enthalpies -929.641830 Eh
Sum of electronic and thermal Free Energies -929.709881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6058 2.6201 0.0259 9.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6412 -104.9299 -118.3401 -6.8918 -0.2970 0.0905

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