GENERAL INFO

Title: 000264644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O3
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: -929.922633067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9380 4.1441 -0.6076 11.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0852 -100.0295 -121.0331 4.4743 -0.3212 -0.4849

JOB |

Energies

Energy Value Units
SCF Done: -929.922656813 Eh
Zero-point correction 0.248572 Eh
Thermal correction to Energy 0.266240 Eh
Thermal correction to Enthalpy 0.267184 Eh
Thermal correction to Gibbs Free Energy 0.201028 Eh
Sum of electronic and zero-point Energies -929.674085 Eh
Sum of electronic and thermal Energies -929.656417 Eh
Sum of electronic and thermal Enthalpies -929.655472 Eh
Sum of electronic and thermal Free Energies -929.721629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1299 -3.6485 -0.0260 11.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5156 -100.0190 -121.0790 -2.5676 -0.3531 -0.0033

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