GENERAL INFO

Title: 000043493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -628.150696385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2589 0.5451 -3.0483 3.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5826 -79.6382 -72.4285 4.2211 1.4191 -3.8329

JOB |

Energies

Energy Value Units
SCF Done: -628.150698552 Eh
Zero-point correction 0.175153 Eh
Thermal correction to Energy 0.189816 Eh
Thermal correction to Enthalpy 0.190760 Eh
Thermal correction to Gibbs Free Energy 0.132052 Eh
Sum of electronic and zero-point Energies -627.975546 Eh
Sum of electronic and thermal Energies -627.960883 Eh
Sum of electronic and thermal Enthalpies -627.959939 Eh
Sum of electronic and thermal Free Energies -628.018647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2337 0.8929 -2.9672 3.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1735 -79.0615 -72.5573 1.8669 1.3503 -4.8237

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