GENERAL INFO

Title: 000150285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 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: -646.557812164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2895 0.2974 -1.1522 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1378 -87.5289 -68.5995 -1.0559 4.5209 -2.3632

JOB |

Energies

Energy Value Units
SCF Done: -646.557799351 Eh
Zero-point correction 0.210975 Eh
Thermal correction to Energy 0.225349 Eh
Thermal correction to Enthalpy 0.226294 Eh
Thermal correction to Gibbs Free Energy 0.168906 Eh
Sum of electronic and zero-point Energies -646.346825 Eh
Sum of electronic and thermal Energies -646.332450 Eh
Sum of electronic and thermal Enthalpies -646.331506 Eh
Sum of electronic and thermal Free Energies -646.388894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4761 -0.3009 -1.0874 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6202 -86.5907 -70.2370 -5.1954 -3.4664 1.3582

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