GENERAL INFO

Title: 000261917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168855
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: -759.415471111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6312 3.4177 0.3075 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8566 -83.1858 -93.3314 9.7152 -0.1349 1.7012

JOB |

Energies

Energy Value Units
SCF Done: -759.415461161 Eh
Zero-point correction 0.195892 Eh
Thermal correction to Energy 0.209348 Eh
Thermal correction to Enthalpy 0.210292 Eh
Thermal correction to Gibbs Free Energy 0.153845 Eh
Sum of electronic and zero-point Energies -759.219569 Eh
Sum of electronic and thermal Energies -759.206114 Eh
Sum of electronic and thermal Enthalpies -759.205169 Eh
Sum of electronic and thermal Free Energies -759.261616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7270 -3.4034 0.2490 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2636 -82.8572 -93.4063 9.1970 0.4465 -1.8920

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