GENERAL INFO

Title: 000268203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164572
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: -835.603435010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1298 1.1634 0.0206 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9212 -111.8002 -97.7516 -35.8212 -0.4130 0.1415

JOB |

Energies

Energy Value Units
SCF Done: -835.603385330 Eh
Zero-point correction 0.216164 Eh
Thermal correction to Energy 0.232597 Eh
Thermal correction to Enthalpy 0.233541 Eh
Thermal correction to Gibbs Free Energy 0.171537 Eh
Sum of electronic and zero-point Energies -835.387222 Eh
Sum of electronic and thermal Energies -835.370789 Eh
Sum of electronic and thermal Enthalpies -835.369845 Eh
Sum of electronic and thermal Free Energies -835.431849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0518 1.1695 0.0068 1.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3379 -122.2012 -97.7614 -31.6470 -0.0680 0.0271

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