GENERAL INFO

Title: 000156324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 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: -812.175214369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0036 -1.7799 0.1672 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2155 -90.4925 -99.4752 -27.0280 1.4701 0.7929

JOB |

Energies

Energy Value Units
SCF Done: -812.175217236 Eh
Zero-point correction 0.165847 Eh
Thermal correction to Energy 0.178609 Eh
Thermal correction to Enthalpy 0.179553 Eh
Thermal correction to Gibbs Free Energy 0.125331 Eh
Sum of electronic and zero-point Energies -812.009370 Eh
Sum of electronic and thermal Energies -811.996608 Eh
Sum of electronic and thermal Enthalpies -811.995664 Eh
Sum of electronic and thermal Free Energies -812.049887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0111 1.7708 -0.0062 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8109 -90.1772 -99.3943 26.6536 0.0006 0.0187

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