GENERAL INFO

Title: 000278894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174709
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: -760.582439094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9741 -0.1157 -0.3230 3.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4524 -83.9452 -94.3749 -20.6038 -2.0428 2.7771

JOB |

Energies

Energy Value Units
SCF Done: -760.582478212 Eh
Zero-point correction 0.215234 Eh
Thermal correction to Energy 0.230548 Eh
Thermal correction to Enthalpy 0.231492 Eh
Thermal correction to Gibbs Free Energy 0.172134 Eh
Sum of electronic and zero-point Energies -760.367244 Eh
Sum of electronic and thermal Energies -760.351930 Eh
Sum of electronic and thermal Enthalpies -760.350986 Eh
Sum of electronic and thermal Free Energies -760.410344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2401 2.3260 0.0312 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9080 -106.8859 -94.8023 -9.4221 -0.0001 0.0554

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