GENERAL INFO

Title: 000259189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160409
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: -759.297637774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4157 -4.7882 0.0081 8.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6369 -67.9127 -96.3474 11.0437 -0.0320 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -759.297634498 Eh
Zero-point correction 0.193689 Eh
Thermal correction to Energy 0.207598 Eh
Thermal correction to Enthalpy 0.208542 Eh
Thermal correction to Gibbs Free Energy 0.152045 Eh
Sum of electronic and zero-point Energies -759.103945 Eh
Sum of electronic and thermal Energies -759.090037 Eh
Sum of electronic and thermal Enthalpies -759.089092 Eh
Sum of electronic and thermal Free Energies -759.145589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3054 -4.9327 0.0011 8.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4206 -67.6834 -96.3474 11.6564 -0.0052 0.0028

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