GENERAL INFO

Title: 000296622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.327336884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2247 -6.1373 -0.7662 11.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2197 -100.0081 -93.1600 5.9242 0.2392 -0.3324

JOB |

Energies

Energy Value Units
SCF Done: -759.327339433 Eh
Zero-point correction 0.194621 Eh
Thermal correction to Energy 0.208102 Eh
Thermal correction to Enthalpy 0.209046 Eh
Thermal correction to Gibbs Free Energy 0.153926 Eh
Sum of electronic and zero-point Energies -759.132718 Eh
Sum of electronic and thermal Energies -759.119237 Eh
Sum of electronic and thermal Enthalpies -759.118293 Eh
Sum of electronic and thermal Free Energies -759.173414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5033 -5.6862 -0.8351 11.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2674 -101.1741 -93.1480 5.0541 0.4634 -0.4397

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