GENERAL INFO

Title: 000299792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187807
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: -950.054167037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8582 1.6035 2.8064 5.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6643 -135.9292 -114.0010 8.2536 -2.0748 -13.1963

JOB |

Energies

Energy Value Units
SCF Done: -950.054150536 Eh
Zero-point correction 0.249714 Eh
Thermal correction to Energy 0.268747 Eh
Thermal correction to Enthalpy 0.269692 Eh
Thermal correction to Gibbs Free Energy 0.197314 Eh
Sum of electronic and zero-point Energies -949.804437 Eh
Sum of electronic and thermal Energies -949.785403 Eh
Sum of electronic and thermal Enthalpies -949.784459 Eh
Sum of electronic and thermal Free Energies -949.856836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7889 -2.8384 1.7087 5.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5633 -142.3492 -108.3121 4.4944 4.8249 -0.1681

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