GENERAL INFO

Title: 000268228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O3
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: -968.045740963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6267 -2.8814 -3.6707 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6466 -150.3394 -123.5977 -3.9642 -5.3841 7.8340

JOB |

Energies

Energy Value Units
SCF Done: -968.045711289 Eh
Zero-point correction 0.252060 Eh
Thermal correction to Energy 0.271661 Eh
Thermal correction to Enthalpy 0.272605 Eh
Thermal correction to Gibbs Free Energy 0.203677 Eh
Sum of electronic and zero-point Energies -967.793652 Eh
Sum of electronic and thermal Energies -967.774050 Eh
Sum of electronic and thermal Enthalpies -967.773106 Eh
Sum of electronic and thermal Free Energies -967.842034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6620 -3.0479 -3.4971 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8702 -149.4908 -124.9442 -3.4701 -4.9988 9.1531

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