GENERAL INFO

Title: 000209182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123048
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: -721.360806546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4679 1.9692 -3.0715 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1178 -96.2953 -89.4468 -1.3904 4.8622 -1.3039

JOB |

Energies

Energy Value Units
SCF Done: -721.360792744 Eh
Zero-point correction 0.188570 Eh
Thermal correction to Energy 0.201804 Eh
Thermal correction to Enthalpy 0.202749 Eh
Thermal correction to Gibbs Free Energy 0.148820 Eh
Sum of electronic and zero-point Energies -721.172223 Eh
Sum of electronic and thermal Energies -721.158988 Eh
Sum of electronic and thermal Enthalpies -721.158044 Eh
Sum of electronic and thermal Free Energies -721.211973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4821 -1.7048 3.2238 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2196 -96.4153 -89.4536 0.7287 -4.3554 -0.7210

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