GENERAL INFO

Title: 000054133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 5
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: -948.869940564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6250 -0.0029 1.3877 1.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8874 -91.2342 -114.5415 1.9657 -12.9230 -2.4458

JOB |

Energies

Energy Value Units
SCF Done: -948.869917951 Eh
Zero-point correction 0.225406 Eh
Thermal correction to Energy 0.243900 Eh
Thermal correction to Enthalpy 0.244844 Eh
Thermal correction to Gibbs Free Energy 0.177614 Eh
Sum of electronic and zero-point Energies -948.644512 Eh
Sum of electronic and thermal Energies -948.626018 Eh
Sum of electronic and thermal Enthalpies -948.625074 Eh
Sum of electronic and thermal Free Energies -948.692304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 -0.1872 1.3730 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8250 -91.0763 -114.9256 3.8998 -12.4717 0.9465

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