GENERAL INFO

Title: 000207588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123469
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: -721.326458499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 -1.0825 1.9730 3.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5637 -77.1356 -91.6967 11.4496 -8.1049 -0.4116

JOB |

Energies

Energy Value Units
SCF Done: -721.326402233 Eh
Zero-point correction 0.188509 Eh
Thermal correction to Energy 0.201673 Eh
Thermal correction to Enthalpy 0.202617 Eh
Thermal correction to Gibbs Free Energy 0.147448 Eh
Sum of electronic and zero-point Energies -721.137893 Eh
Sum of electronic and thermal Energies -721.124729 Eh
Sum of electronic and thermal Enthalpies -721.123785 Eh
Sum of electronic and thermal Free Energies -721.178954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5814 -1.3655 -1.8493 3.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6487 -74.9086 -92.5276 -10.3749 -7.3739 0.4620

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