GENERAL INFO

Title: 000000839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -626.077771037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1681 0.4807 -1.6718 1.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4423 -65.0875 -61.7519 -6.5694 9.2630 2.7686

JOB |

Energies

Energy Value Units
SCF Done: -626.077772067 Eh
Zero-point correction 0.150016 Eh
Thermal correction to Energy 0.162417 Eh
Thermal correction to Enthalpy 0.163361 Eh
Thermal correction to Gibbs Free Energy 0.110070 Eh
Sum of electronic and zero-point Energies -625.927757 Eh
Sum of electronic and thermal Energies -625.915355 Eh
Sum of electronic and thermal Enthalpies -625.914411 Eh
Sum of electronic and thermal Free Energies -625.967702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1095 -1.4702 -0.9385 1.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4195 -60.5669 -65.4707 7.0970 9.0026 -1.0672

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