GENERAL INFO

Title: 000095886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.409681596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2961 2.1164 -1.9104 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2390 -78.3364 -94.2064 -0.7128 4.1008 5.8471

JOB |

Energies

Energy Value Units
SCF Done: -742.409680952 Eh
Zero-point correction 0.196855 Eh
Thermal correction to Energy 0.212298 Eh
Thermal correction to Enthalpy 0.213242 Eh
Thermal correction to Gibbs Free Energy 0.153404 Eh
Sum of electronic and zero-point Energies -742.212826 Eh
Sum of electronic and thermal Energies -742.197383 Eh
Sum of electronic and thermal Enthalpies -742.196439 Eh
Sum of electronic and thermal Free Energies -742.256277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1853 -2.1755 -2.0283 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6493 -78.4462 -94.4925 -0.1878 -1.9783 -6.4147

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