GENERAL INFO

Title: 000001374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -591.343447415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3479 -0.9825 -1.7007 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9718 -68.3381 -63.0025 -1.1578 4.3499 5.5771

JOB |

Energies

Energy Value Units
SCF Done: -591.343440403 Eh
Zero-point correction 0.199749 Eh
Thermal correction to Energy 0.211105 Eh
Thermal correction to Enthalpy 0.212049 Eh
Thermal correction to Gibbs Free Energy 0.163320 Eh
Sum of electronic and zero-point Energies -591.143691 Eh
Sum of electronic and thermal Energies -591.132336 Eh
Sum of electronic and thermal Enthalpies -591.131392 Eh
Sum of electronic and thermal Free Energies -591.180120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2943 -0.9819 -1.7422 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2450 -68.1372 -63.0464 -1.1449 3.9720 5.4208

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