GENERAL INFO

Title: 000258745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160961
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: -968.074390927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4658 0.8805 0.0073 4.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9838 -126.3828 -124.6512 -18.2189 -0.0256 -0.1205

JOB |

Energies

Energy Value Units
SCF Done: -968.074401651 Eh
Zero-point correction 0.255400 Eh
Thermal correction to Energy 0.271997 Eh
Thermal correction to Enthalpy 0.272941 Eh
Thermal correction to Gibbs Free Energy 0.210697 Eh
Sum of electronic and zero-point Energies -967.819001 Eh
Sum of electronic and thermal Energies -967.802405 Eh
Sum of electronic and thermal Enthalpies -967.801461 Eh
Sum of electronic and thermal Free Energies -967.863705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5034 0.6614 0.0177 4.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3396 -128.1382 -124.6508 -17.1735 -0.0237 -0.0645

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