GENERAL INFO

Title: 000244133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.247835502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1529 -3.4560 0.1845 7.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6515 -87.3379 -86.3991 -13.0471 -0.0716 -0.2230

JOB |

Energies

Energy Value Units
SCF Done: -721.247820259 Eh
Zero-point correction 0.187594 Eh
Thermal correction to Energy 0.200675 Eh
Thermal correction to Enthalpy 0.201619 Eh
Thermal correction to Gibbs Free Energy 0.146290 Eh
Sum of electronic and zero-point Energies -721.060226 Eh
Sum of electronic and thermal Energies -721.047145 Eh
Sum of electronic and thermal Enthalpies -721.046201 Eh
Sum of electronic and thermal Free Energies -721.101530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1846 3.3972 -0.2191 7.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5120 -86.9367 -86.4783 -13.0928 0.7796 0.6734

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