GENERAL INFO

Title: 000108729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85794
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: -742.415049166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0386 -6.6304 1.3674 7.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7683 -80.7455 -88.7506 5.5420 -1.5498 -1.8539

JOB |

Energies

Energy Value Units
SCF Done: -742.415028020 Eh
Zero-point correction 0.197469 Eh
Thermal correction to Energy 0.212232 Eh
Thermal correction to Enthalpy 0.213176 Eh
Thermal correction to Gibbs Free Energy 0.153403 Eh
Sum of electronic and zero-point Energies -742.217559 Eh
Sum of electronic and thermal Energies -742.202796 Eh
Sum of electronic and thermal Enthalpies -742.201852 Eh
Sum of electronic and thermal Free Energies -742.261625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5069 6.9078 -0.0163 7.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6007 -81.0901 -89.1730 -5.1871 0.0724 -0.0226

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