GENERAL INFO

Title: 000282869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O5
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: -950.169426070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5046 4.7447 -5.2347 7.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1455 -118.4030 -109.7409 -0.6468 -15.2808 1.3196

JOB |

Energies

Energy Value Units
SCF Done: -950.169391694 Eh
Zero-point correction 0.253162 Eh
Thermal correction to Energy 0.271581 Eh
Thermal correction to Enthalpy 0.272525 Eh
Thermal correction to Gibbs Free Energy 0.202152 Eh
Sum of electronic and zero-point Energies -949.916229 Eh
Sum of electronic and thermal Energies -949.897811 Eh
Sum of electronic and thermal Enthalpies -949.896867 Eh
Sum of electronic and thermal Free Energies -949.967240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7911 -5.7876 -3.9333 7.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5326 -120.0148 -108.7262 0.7998 15.0978 0.0099

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