GENERAL INFO

Title: 000182621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -590.103466546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 3.3719 0.2749 3.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3589 -63.7687 -65.1665 -6.0274 7.4214 -1.8075

JOB |

Energies

Energy Value Units
SCF Done: -590.103496037 Eh
Zero-point correction 0.171751 Eh
Thermal correction to Energy 0.184446 Eh
Thermal correction to Enthalpy 0.185390 Eh
Thermal correction to Gibbs Free Energy 0.132294 Eh
Sum of electronic and zero-point Energies -589.931745 Eh
Sum of electronic and thermal Energies -589.919050 Eh
Sum of electronic and thermal Enthalpies -589.918106 Eh
Sum of electronic and thermal Free Energies -589.971202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1130 3.5003 0.4350 3.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4723 -65.3445 -65.7518 -7.3147 7.3121 -0.7227

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