GENERAL INFO

Title: 000196473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117853
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: -950.191784568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2303 0.6102 -4.3856 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4854 -106.7611 -116.2762 14.6505 -0.6973 6.1494

JOB |

Energies

Energy Value Units
SCF Done: -950.191738390 Eh
Zero-point correction 0.252108 Eh
Thermal correction to Energy 0.271197 Eh
Thermal correction to Enthalpy 0.272141 Eh
Thermal correction to Gibbs Free Energy 0.200343 Eh
Sum of electronic and zero-point Energies -949.939630 Eh
Sum of electronic and thermal Energies -949.920541 Eh
Sum of electronic and thermal Enthalpies -949.919597 Eh
Sum of electronic and thermal Free Energies -949.991395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2378 -0.3537 -4.4080 5.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6479 -106.7965 -117.5616 12.9888 1.5264 -5.0694

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