GENERAL INFO

Title: 000193242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -627.179581828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5521 -3.2026 0.5422 4.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7861 -66.8676 -71.1239 1.9714 0.7624 -1.2190

JOB |

Energies

Energy Value Units
SCF Done: -627.179568165 Eh
Zero-point correction 0.171298 Eh
Thermal correction to Energy 0.183891 Eh
Thermal correction to Enthalpy 0.184835 Eh
Thermal correction to Gibbs Free Energy 0.132525 Eh
Sum of electronic and zero-point Energies -627.008270 Eh
Sum of electronic and thermal Energies -626.995678 Eh
Sum of electronic and thermal Enthalpies -626.994733 Eh
Sum of electronic and thermal Free Energies -627.047043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5995 -3.1899 -0.3642 4.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3379 -66.8496 -71.2175 -2.4618 0.1219 1.1704

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