GENERAL INFO

Title: 000157607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -720.181884984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0452 -0.5669 -0.6272 3.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7681 -82.0071 -82.6597 -3.8343 -4.5516 7.6276

JOB |

Energies

Energy Value Units
SCF Done: -720.181931293 Eh
Zero-point correction 0.167303 Eh
Thermal correction to Energy 0.179582 Eh
Thermal correction to Enthalpy 0.180527 Eh
Thermal correction to Gibbs Free Energy 0.128330 Eh
Sum of electronic and zero-point Energies -720.014628 Eh
Sum of electronic and thermal Energies -720.002349 Eh
Sum of electronic and thermal Enthalpies -720.001405 Eh
Sum of electronic and thermal Free Energies -720.053602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0804 -0.7067 -0.0145 3.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0680 -74.1342 -89.9516 4.5735 -0.0036 0.0073

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