GENERAL INFO

Title: 000151496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 3
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: -721.323671946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4834 0.6957 -2.0225 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3929 -75.2687 -89.1544 -1.1622 0.8756 9.0479

JOB |

Energies

Energy Value Units
SCF Done: -721.323646563 Eh
Zero-point correction 0.186823 Eh
Thermal correction to Energy 0.200877 Eh
Thermal correction to Enthalpy 0.201821 Eh
Thermal correction to Gibbs Free Energy 0.143719 Eh
Sum of electronic and zero-point Energies -721.136824 Eh
Sum of electronic and thermal Energies -721.122770 Eh
Sum of electronic and thermal Enthalpies -721.121826 Eh
Sum of electronic and thermal Free Energies -721.179928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4701 -0.4310 -2.0977 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4308 -72.7299 -91.7205 -0.1232 -1.6617 -6.3791

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