GENERAL INFO

Title: 000141367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -796.156466306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5946 3.4802 1.7195 3.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0593 -100.7284 -101.5842 -8.1932 1.4515 1.3426

JOB |

Energies

Energy Value Units
SCF Done: -796.156455205 Eh
Zero-point correction 0.176382 Eh
Thermal correction to Energy 0.189991 Eh
Thermal correction to Enthalpy 0.190936 Eh
Thermal correction to Gibbs Free Energy 0.134612 Eh
Sum of electronic and zero-point Energies -795.980074 Eh
Sum of electronic and thermal Energies -795.966464 Eh
Sum of electronic and thermal Enthalpies -795.965520 Eh
Sum of electronic and thermal Free Energies -796.021843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1339 -1.3390 -3.6891 3.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5255 -103.4824 -100.7767 3.2943 1.6581 -0.3788

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