GENERAL INFO

Title: 000236334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.858449930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2553 0.5712 -1.2257 2.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2851 -69.4393 -58.7840 -9.7601 -7.2316 1.2162

JOB |

Energies

Energy Value Units
SCF Done: -513.858439585 Eh
Zero-point correction 0.149956 Eh
Thermal correction to Energy 0.159685 Eh
Thermal correction to Enthalpy 0.160629 Eh
Thermal correction to Gibbs Free Energy 0.114324 Eh
Sum of electronic and zero-point Energies -513.708483 Eh
Sum of electronic and thermal Energies -513.698754 Eh
Sum of electronic and thermal Enthalpies -513.697810 Eh
Sum of electronic and thermal Free Energies -513.744116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2559 0.4642 -1.2693 2.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5602 -69.5352 -59.0009 -10.0436 -6.5050 1.6774

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