GENERAL INFO

Title: 000294134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190247
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: -760.539973870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 -0.0870 0.6901 0.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2124 -91.7372 -97.6030 2.3867 5.3597 1.6177

JOB |

Energies

Energy Value Units
SCF Done: -760.539967684 Eh
Zero-point correction 0.217631 Eh
Thermal correction to Energy 0.231841 Eh
Thermal correction to Enthalpy 0.232785 Eh
Thermal correction to Gibbs Free Energy 0.173374 Eh
Sum of electronic and zero-point Energies -760.322337 Eh
Sum of electronic and thermal Energies -760.308127 Eh
Sum of electronic and thermal Enthalpies -760.307183 Eh
Sum of electronic and thermal Free Energies -760.366594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 0.4192 -0.5523 0.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8796 -93.3278 -96.3922 -4.7194 1.8670 3.0156

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