GENERAL INFO

Title: 000264314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.681422453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3595 6.5201 1.3135 7.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4533 -112.6744 -100.1685 -13.9767 5.6204 5.0990

JOB |

Energies

Energy Value Units
SCF Done: -798.681422258 Eh
Zero-point correction 0.222830 Eh
Thermal correction to Energy 0.238059 Eh
Thermal correction to Enthalpy 0.239003 Eh
Thermal correction to Gibbs Free Energy 0.175929 Eh
Sum of electronic and zero-point Energies -798.458593 Eh
Sum of electronic and thermal Energies -798.443364 Eh
Sum of electronic and thermal Enthalpies -798.442419 Eh
Sum of electronic and thermal Free Energies -798.505493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7547 -5.9109 2.6978 7.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0499 -112.7146 -99.0315 -17.6765 -1.4834 -1.5465

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