GENERAL INFO

Title: 000218111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O3
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: -815.871570015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4872 -2.8087 3.1741 5.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0193 -110.4051 -98.0858 5.5019 7.7599 -1.2720

JOB |

Energies

Energy Value Units
SCF Done: -815.871562050 Eh
Zero-point correction 0.232835 Eh
Thermal correction to Energy 0.248860 Eh
Thermal correction to Enthalpy 0.249805 Eh
Thermal correction to Gibbs Free Energy 0.186346 Eh
Sum of electronic and zero-point Energies -815.638727 Eh
Sum of electronic and thermal Energies -815.622702 Eh
Sum of electronic and thermal Enthalpies -815.621757 Eh
Sum of electronic and thermal Free Energies -815.685216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5994 -3.7982 1.6571 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3773 -108.2633 -98.3967 3.0865 9.2789 -5.0258

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