GENERAL INFO

Title: 000156358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95631
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: -721.394282759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9226 2.2241 1.5527 3.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3684 -90.8155 -92.8361 -7.6027 -2.5847 -0.3498

JOB |

Energies

Energy Value Units
SCF Done: -721.394279397 Eh
Zero-point correction 0.190095 Eh
Thermal correction to Energy 0.203146 Eh
Thermal correction to Enthalpy 0.204091 Eh
Thermal correction to Gibbs Free Energy 0.148035 Eh
Sum of electronic and zero-point Energies -721.204184 Eh
Sum of electronic and thermal Energies -721.191133 Eh
Sum of electronic and thermal Enthalpies -721.190189 Eh
Sum of electronic and thermal Free Energies -721.246244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8473 -2.2573 1.5954 3.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4526 -91.2872 -92.9105 -6.7229 2.3677 0.4854

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