GENERAL INFO

Title: 000288064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184433
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: -760.552939738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6098 0.4896 -1.5602 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8336 -84.6062 -96.3050 -5.4614 0.6416 -1.6597

JOB |

Energies

Energy Value Units
SCF Done: -760.552935463 Eh
Zero-point correction 0.214439 Eh
Thermal correction to Energy 0.229439 Eh
Thermal correction to Enthalpy 0.230383 Eh
Thermal correction to Gibbs Free Energy 0.172142 Eh
Sum of electronic and zero-point Energies -760.338497 Eh
Sum of electronic and thermal Energies -760.323496 Eh
Sum of electronic and thermal Enthalpies -760.322552 Eh
Sum of electronic and thermal Free Energies -760.380793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6056 0.3076 -1.6136 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9699 -85.1037 -95.7383 -5.6328 1.5832 -2.8966

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