GENERAL INFO

Title: 000253451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155762
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: -798.690985720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8488 2.3424 2.5205 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2886 -98.8609 -95.3853 -9.5071 -1.4583 3.3044

JOB |

Energies

Energy Value Units
SCF Done: -798.690993389 Eh
Zero-point correction 0.222946 Eh
Thermal correction to Energy 0.237490 Eh
Thermal correction to Enthalpy 0.238434 Eh
Thermal correction to Gibbs Free Energy 0.179759 Eh
Sum of electronic and zero-point Energies -798.468047 Eh
Sum of electronic and thermal Energies -798.453503 Eh
Sum of electronic and thermal Enthalpies -798.452559 Eh
Sum of electronic and thermal Free Energies -798.511234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9817 3.1051 -1.1937 4.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3081 -95.4194 -98.6367 8.9045 2.9066 -3.9657

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