GENERAL INFO

Title: 000050002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -758.222318806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5632 2.5399 1.1807 2.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6025 -95.4011 -86.3873 -9.7157 5.3752 -0.2174

JOB |

Energies

Energy Value Units
SCF Done: -758.222384227 Eh
Zero-point correction 0.172106 Eh
Thermal correction to Energy 0.185334 Eh
Thermal correction to Enthalpy 0.186278 Eh
Thermal correction to Gibbs Free Energy 0.130751 Eh
Sum of electronic and zero-point Energies -758.050278 Eh
Sum of electronic and thermal Energies -758.037050 Eh
Sum of electronic and thermal Enthalpies -758.036106 Eh
Sum of electronic and thermal Free Energies -758.091634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -1.6891 -2.2581 2.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0230 -92.8172 -88.8433 11.1741 -0.2809 -3.6728

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