GENERAL INFO

Title: 000267840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164876
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: -760.521704567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2006 -1.7335 -0.2627 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2362 -91.9040 -103.1940 8.2355 1.4980 8.2377

JOB |

Energies

Energy Value Units
SCF Done: -760.521668227 Eh
Zero-point correction 0.210875 Eh
Thermal correction to Energy 0.226979 Eh
Thermal correction to Enthalpy 0.227923 Eh
Thermal correction to Gibbs Free Energy 0.165886 Eh
Sum of electronic and zero-point Energies -760.310794 Eh
Sum of electronic and thermal Energies -760.294690 Eh
Sum of electronic and thermal Enthalpies -760.293745 Eh
Sum of electronic and thermal Free Energies -760.355783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2623 1.0803 1.3246 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0002 -93.3385 -102.2270 5.1985 5.2379 8.7379

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