GENERAL INFO

Title: 000270040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O3
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: -969.188181161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2743 4.2009 -4.3626 10.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0113 -116.1014 -123.5235 -26.6793 23.4190 -7.1532

JOB |

Energies

Energy Value Units
SCF Done: -969.188226454 Eh
Zero-point correction 0.275439 Eh
Thermal correction to Energy 0.295009 Eh
Thermal correction to Enthalpy 0.295953 Eh
Thermal correction to Gibbs Free Energy 0.225358 Eh
Sum of electronic and zero-point Energies -968.912788 Eh
Sum of electronic and thermal Energies -968.893218 Eh
Sum of electronic and thermal Enthalpies -968.892273 Eh
Sum of electronic and thermal Free Energies -968.962869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4883 5.7509 0.1300 10.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6988 -109.3003 -127.3092 35.9461 0.8183 -0.4157

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