GENERAL INFO

Title: 000277972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO4
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: -590.101812239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8299 2.4852 0.3746 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8284 -71.6573 -68.8004 12.1499 -2.3536 4.6080

JOB |

Energies

Energy Value Units
SCF Done: -590.101803033 Eh
Zero-point correction 0.172779 Eh
Thermal correction to Energy 0.185630 Eh
Thermal correction to Enthalpy 0.186574 Eh
Thermal correction to Gibbs Free Energy 0.131142 Eh
Sum of electronic and zero-point Energies -589.929024 Eh
Sum of electronic and thermal Energies -589.916173 Eh
Sum of electronic and thermal Enthalpies -589.915229 Eh
Sum of electronic and thermal Free Energies -589.970661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7373 -2.3283 1.0205 2.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3548 -73.8930 -66.6246 12.1503 0.0603 -2.8028

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