GENERAL INFO

Title: 000158720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -759.414823956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3717 1.3852 0.5352 1.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0280 -105.8934 -90.0945 20.3574 -2.3217 0.8929

JOB |

Energies

Energy Value Units
SCF Done: -759.414825705 Eh
Zero-point correction 0.195435 Eh
Thermal correction to Energy 0.208588 Eh
Thermal correction to Enthalpy 0.209533 Eh
Thermal correction to Gibbs Free Energy 0.155950 Eh
Sum of electronic and zero-point Energies -759.219390 Eh
Sum of electronic and thermal Energies -759.206237 Eh
Sum of electronic and thermal Enthalpies -759.205293 Eh
Sum of electronic and thermal Free Energies -759.258876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3715 -1.3744 -0.5625 1.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9620 -105.8764 -90.0597 -20.4928 1.8605 0.6343

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