GENERAL INFO

Title: 000254117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O2
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: -891.678904865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1767 -0.9360 -0.0709 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0610 -114.9816 -119.9506 0.0272 0.2198 0.3245

JOB |

Energies

Energy Value Units
SCF Done: -891.678904600 Eh
Zero-point correction 0.229598 Eh
Thermal correction to Energy 0.245146 Eh
Thermal correction to Enthalpy 0.246090 Eh
Thermal correction to Gibbs Free Energy 0.187146 Eh
Sum of electronic and zero-point Energies -891.449306 Eh
Sum of electronic and thermal Energies -891.433759 Eh
Sum of electronic and thermal Enthalpies -891.432815 Eh
Sum of electronic and thermal Free Energies -891.491759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1493 1.0268 0.0105 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7742 -114.9018 -119.9727 -0.7341 0.0036 0.0203

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