GENERAL INFO

Title: 000212257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3
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: -760.600861908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3774 -4.2987 0.0025 4.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6513 -93.3923 -97.2159 14.9177 6.6102 4.2473

JOB |

Energies

Energy Value Units
SCF Done: -760.600859391 Eh
Zero-point correction 0.216880 Eh
Thermal correction to Energy 0.231613 Eh
Thermal correction to Enthalpy 0.232557 Eh
Thermal correction to Gibbs Free Energy 0.174539 Eh
Sum of electronic and zero-point Energies -760.383979 Eh
Sum of electronic and thermal Energies -760.369246 Eh
Sum of electronic and thermal Enthalpies -760.368302 Eh
Sum of electronic and thermal Free Energies -760.426320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 -4.1868 -1.0380 4.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8588 -95.8591 -97.5353 12.2657 7.6671 1.9907

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