GENERAL INFO

Title: 000128871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -950.173571726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7212 2.4056 -1.5434 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4957 -100.6677 -106.9858 -8.0851 11.9306 3.5670

JOB |

Energies

Energy Value Units
SCF Done: -950.173587466 Eh
Zero-point correction 0.250378 Eh
Thermal correction to Energy 0.269906 Eh
Thermal correction to Enthalpy 0.270850 Eh
Thermal correction to Gibbs Free Energy 0.199261 Eh
Sum of electronic and zero-point Energies -949.923209 Eh
Sum of electronic and thermal Energies -949.903682 Eh
Sum of electronic and thermal Enthalpies -949.902738 Eh
Sum of electronic and thermal Free Energies -949.974326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6228 -2.3948 1.7766 4.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7504 -100.2201 -108.2190 7.3212 -12.4363 3.6458

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