GENERAL INFO

Title: 000268279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164527
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: -798.562715760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4677 3.1342 2.4280 6.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6730 -106.8599 -95.9120 3.1293 -16.3979 2.6842

JOB |

Energies

Energy Value Units
SCF Done: -798.562713232 Eh
Zero-point correction 0.221970 Eh
Thermal correction to Energy 0.236895 Eh
Thermal correction to Enthalpy 0.237839 Eh
Thermal correction to Gibbs Free Energy 0.178531 Eh
Sum of electronic and zero-point Energies -798.340744 Eh
Sum of electronic and thermal Energies -798.325818 Eh
Sum of electronic and thermal Enthalpies -798.324874 Eh
Sum of electronic and thermal Free Energies -798.384183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5094 3.2183 2.2143 6.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1156 -106.3331 -95.1853 3.1284 -15.8192 3.0567

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