GENERAL INFO

Title: 000012211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -548.619577281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4888 -1.4291 -3.4576 5.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8020 -56.6110 -50.6272 2.2214 5.7194 0.6915

JOB |

Energies

Energy Value Units
SCF Done: -548.619584085 Eh
Zero-point correction 0.115395 Eh
Thermal correction to Energy 0.125349 Eh
Thermal correction to Enthalpy 0.126293 Eh
Thermal correction to Gibbs Free Energy 0.078945 Eh
Sum of electronic and zero-point Energies -548.504189 Eh
Sum of electronic and thermal Energies -548.494235 Eh
Sum of electronic and thermal Enthalpies -548.493291 Eh
Sum of electronic and thermal Free Energies -548.540639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4663 1.1412 -3.5849 5.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4751 -56.7674 -50.5412 1.6242 -5.4649 -0.1360

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