GENERAL INFO

Title: 000101437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82688
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: -742.407745864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 -6.4556 0.3511 6.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5333 -88.7195 -89.3063 5.7225 -0.1194 0.4542

JOB |

Energies

Energy Value Units
SCF Done: -742.407743355 Eh
Zero-point correction 0.196949 Eh
Thermal correction to Energy 0.211753 Eh
Thermal correction to Enthalpy 0.212697 Eh
Thermal correction to Gibbs Free Energy 0.152516 Eh
Sum of electronic and zero-point Energies -742.210794 Eh
Sum of electronic and thermal Energies -742.195991 Eh
Sum of electronic and thermal Enthalpies -742.195046 Eh
Sum of electronic and thermal Free Energies -742.255227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0941 -6.4654 0.0114 6.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5157 -88.9959 -89.2574 5.9546 0.0313 0.0343

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