GENERAL INFO

Title: 000295947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O3
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: -966.839567242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0945 1.2638 1.5014 8.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3488 -124.4815 -120.2035 4.5706 -5.7585 -0.1309

JOB |

Energies

Energy Value Units
SCF Done: -966.839564782 Eh
Zero-point correction 0.234512 Eh
Thermal correction to Energy 0.250932 Eh
Thermal correction to Enthalpy 0.251877 Eh
Thermal correction to Gibbs Free Energy 0.189127 Eh
Sum of electronic and zero-point Energies -966.605053 Eh
Sum of electronic and thermal Energies -966.588632 Eh
Sum of electronic and thermal Enthalpies -966.587688 Eh
Sum of electronic and thermal Free Energies -966.650438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1184 -1.2166 1.4078 8.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3765 -124.5087 -120.0921 4.8484 5.5745 0.0249

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