GENERAL INFO

Title: 000093116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -968.417528345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3625 3.8706 -0.4698 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8610 -77.1427 -120.7864 -0.1385 -1.1833 -7.6390

JOB |

Energies

Energy Value Units
SCF Done: -968.417538388 Eh
Zero-point correction 0.266357 Eh
Thermal correction to Energy 0.285782 Eh
Thermal correction to Enthalpy 0.286726 Eh
Thermal correction to Gibbs Free Energy 0.217096 Eh
Sum of electronic and zero-point Energies -968.151182 Eh
Sum of electronic and thermal Energies -968.131757 Eh
Sum of electronic and thermal Enthalpies -968.130813 Eh
Sum of electronic and thermal Free Energies -968.200442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3174 3.6100 -0.0194 5.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3142 -75.9107 -122.0964 1.5710 -0.1849 0.9543

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