GENERAL INFO

Title: 000205670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3
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: -760.627819162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3087 -1.2078 -1.5252 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2547 -102.3242 -89.2688 9.6827 2.1179 1.6641

JOB |

Energies

Energy Value Units
SCF Done: -760.627829165 Eh
Zero-point correction 0.218290 Eh
Thermal correction to Energy 0.232385 Eh
Thermal correction to Enthalpy 0.233329 Eh
Thermal correction to Gibbs Free Energy 0.176775 Eh
Sum of electronic and zero-point Energies -760.409540 Eh
Sum of electronic and thermal Energies -760.395445 Eh
Sum of electronic and thermal Enthalpies -760.394500 Eh
Sum of electronic and thermal Free Energies -760.451054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4577 -1.6767 0.5141 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7081 -98.2360 -94.1575 -9.0781 -3.0380 -6.6113

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