GENERAL INFO

Title: 000274755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O
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: -816.557175427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2571 -0.9163 0.0076 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9669 -120.3943 -107.8734 -5.3424 0.0083 -3.7125

JOB |

Energies

Energy Value Units
SCF Done: -816.557176803 Eh
Zero-point correction 0.224507 Eh
Thermal correction to Energy 0.239360 Eh
Thermal correction to Enthalpy 0.240304 Eh
Thermal correction to Gibbs Free Energy 0.181234 Eh
Sum of electronic and zero-point Energies -816.332670 Eh
Sum of electronic and thermal Energies -816.317817 Eh
Sum of electronic and thermal Enthalpies -816.316872 Eh
Sum of electronic and thermal Free Energies -816.375943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2743 0.7916 -0.3212 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8358 -116.7409 -111.8544 -4.0256 1.4896 7.0124

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