GENERAL INFO

Title: 000239645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153793
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: -798.514147793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2022 -1.2912 0.4821 7.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8750 -93.6990 -100.8594 -2.4214 4.0585 -0.1090

JOB |

Energies

Energy Value Units
SCF Done: -798.514165678 Eh
Zero-point correction 0.220599 Eh
Thermal correction to Energy 0.235560 Eh
Thermal correction to Enthalpy 0.236504 Eh
Thermal correction to Gibbs Free Energy 0.176049 Eh
Sum of electronic and zero-point Energies -798.293567 Eh
Sum of electronic and thermal Energies -798.278606 Eh
Sum of electronic and thermal Enthalpies -798.277662 Eh
Sum of electronic and thermal Free Energies -798.338117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2047 1.2965 0.4256 7.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2610 -93.8024 -100.9953 -1.6781 -4.6872 0.5944

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