GENERAL INFO

Title: 000004506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -966.826761644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0823 0.8645 -1.3469 1.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1301 -133.7492 -114.7761 -31.3591 8.8223 5.1221

JOB |

Energies

Energy Value Units
SCF Done: -966.826758879 Eh
Zero-point correction 0.234313 Eh
Thermal correction to Energy 0.250854 Eh
Thermal correction to Enthalpy 0.251798 Eh
Thermal correction to Gibbs Free Energy 0.189189 Eh
Sum of electronic and zero-point Energies -966.592446 Eh
Sum of electronic and thermal Energies -966.575905 Eh
Sum of electronic and thermal Enthalpies -966.574961 Eh
Sum of electronic and thermal Free Energies -966.637570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 0.8580 1.3528 1.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8509 -136.8623 -114.9420 30.9736 8.7746 -5.9174

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