GENERAL INFO

Title: 000239538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153880
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: -798.613018381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1865 0.7020 0.0008 4.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7003 -78.8957 -102.4432 -14.7104 0.0025 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -798.612994005 Eh
Zero-point correction 0.220536 Eh
Thermal correction to Energy 0.236323 Eh
Thermal correction to Enthalpy 0.237267 Eh
Thermal correction to Gibbs Free Energy 0.174954 Eh
Sum of electronic and zero-point Energies -798.392459 Eh
Sum of electronic and thermal Energies -798.376671 Eh
Sum of electronic and thermal Enthalpies -798.375727 Eh
Sum of electronic and thermal Free Energies -798.438040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2127 0.5215 0.0008 4.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2864 -80.1484 -102.4432 -15.4127 0.0028 0.0037

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