GENERAL INFO

Title: 000107617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84868
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: -591.368680684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3657 -2.9043 0.9187 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9259 -60.7364 -68.3262 -7.4565 -1.6007 -4.2226

JOB |

Energies

Energy Value Units
SCF Done: -591.368686121 Eh
Zero-point correction 0.196008 Eh
Thermal correction to Energy 0.209545 Eh
Thermal correction to Enthalpy 0.210489 Eh
Thermal correction to Gibbs Free Energy 0.155094 Eh
Sum of electronic and zero-point Energies -591.172678 Eh
Sum of electronic and thermal Energies -591.159141 Eh
Sum of electronic and thermal Enthalpies -591.158197 Eh
Sum of electronic and thermal Free Energies -591.213592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 3.0964 -0.9733 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6112 -62.5696 -68.1817 7.8465 1.4780 -4.1844

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