GENERAL INFO

Title: 000218113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O3
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: -968.088860913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5830 -4.6614 -2.3518 6.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3073 -128.8863 -125.0506 -0.5955 9.9040 -1.2924

JOB |

Energies

Energy Value Units
SCF Done: -968.088880254 Eh
Zero-point correction 0.256481 Eh
Thermal correction to Energy 0.273458 Eh
Thermal correction to Enthalpy 0.274403 Eh
Thermal correction to Gibbs Free Energy 0.208710 Eh
Sum of electronic and zero-point Energies -967.832400 Eh
Sum of electronic and thermal Energies -967.815422 Eh
Sum of electronic and thermal Enthalpies -967.814478 Eh
Sum of electronic and thermal Free Energies -967.880170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8778 -0.1026 -5.0050 6.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0133 -124.2788 -127.9202 -9.3462 -5.4371 1.8193

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