GENERAL INFO

Title: 000207207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.771118816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7170 -3.6839 -3.3640 6.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0427 -109.6571 -97.5514 0.7468 6.1403 0.0953

JOB |

Energies

Energy Value Units
SCF Done: -835.771110528 Eh
Zero-point correction 0.223075 Eh
Thermal correction to Energy 0.238224 Eh
Thermal correction to Enthalpy 0.239168 Eh
Thermal correction to Gibbs Free Energy 0.178467 Eh
Sum of electronic and zero-point Energies -835.548036 Eh
Sum of electronic and thermal Energies -835.532887 Eh
Sum of electronic and thermal Enthalpies -835.531942 Eh
Sum of electronic and thermal Free Energies -835.592643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0854 -4.2268 1.8463 6.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4479 -108.5929 -99.1678 -0.3999 4.3193 -3.2377

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