GENERAL INFO

Title: 000286817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO5
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: -665.311878073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5548 -0.5589 -0.5510 1.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0723 -71.2768 -69.3752 -16.9610 0.2593 5.3092

JOB |

Energies

Energy Value Units
SCF Done: -665.311825385 Eh
Zero-point correction 0.180537 Eh
Thermal correction to Energy 0.193003 Eh
Thermal correction to Enthalpy 0.193948 Eh
Thermal correction to Gibbs Free Energy 0.141550 Eh
Sum of electronic and zero-point Energies -665.131289 Eh
Sum of electronic and thermal Energies -665.118822 Eh
Sum of electronic and thermal Enthalpies -665.117878 Eh
Sum of electronic and thermal Free Energies -665.170276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5013 -0.8423 -0.2627 1.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0155 -64.2618 -70.1074 14.2232 4.8875 1.4141

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