GENERAL INFO

Title: 000253449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.498519965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0839 1.3641 -1.9494 2.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9036 -97.9667 -98.1757 -8.0197 -10.6570 -0.4163

JOB |

Energies

Energy Value Units
SCF Done: -797.498530442 Eh
Zero-point correction 0.200480 Eh
Thermal correction to Energy 0.214360 Eh
Thermal correction to Enthalpy 0.215304 Eh
Thermal correction to Gibbs Free Energy 0.158532 Eh
Sum of electronic and zero-point Energies -797.298051 Eh
Sum of electronic and thermal Energies -797.284171 Eh
Sum of electronic and thermal Enthalpies -797.283227 Eh
Sum of electronic and thermal Free Energies -797.339999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0380 0.3850 -2.3684 2.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2949 -100.0141 -98.4466 -12.5220 2.4606 0.3823

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