GENERAL INFO

Title: 000241627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4
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: -628.130989476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5980 2.2391 -1.7806 2.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5816 -80.5291 -76.5711 -4.2576 2.6333 4.0599

JOB |

Energies

Energy Value Units
SCF Done: -628.130992096 Eh
Zero-point correction 0.176448 Eh
Thermal correction to Energy 0.189678 Eh
Thermal correction to Enthalpy 0.190623 Eh
Thermal correction to Gibbs Free Energy 0.135931 Eh
Sum of electronic and zero-point Energies -627.954544 Eh
Sum of electronic and thermal Energies -627.941314 Eh
Sum of electronic and thermal Enthalpies -627.940369 Eh
Sum of electronic and thermal Free Energies -627.995061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3759 2.8600 0.4687 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5080 -80.9670 -73.6365 7.5601 1.0944 1.0687

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