GENERAL INFO

Title: 000020484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 5
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: -666.493356203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1991 -1.5024 -1.3257 4.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4749 -71.2151 -72.1311 0.8675 -4.4291 10.6917

JOB |

Energies

Energy Value Units
SCF Done: -666.493386844 Eh
Zero-point correction 0.203417 Eh
Thermal correction to Energy 0.215856 Eh
Thermal correction to Enthalpy 0.216800 Eh
Thermal correction to Gibbs Free Energy 0.165994 Eh
Sum of electronic and zero-point Energies -666.289970 Eh
Sum of electronic and thermal Energies -666.277531 Eh
Sum of electronic and thermal Enthalpies -666.276587 Eh
Sum of electronic and thermal Free Energies -666.327393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1092 1.6044 -1.4786 4.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8363 -69.0056 -73.5324 1.0343 5.4652 -10.3257

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