GENERAL INFO

Title: 000027374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -647.811359496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -2.7620 0.5797 2.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4431 -73.1947 -71.1157 0.5308 -12.6474 -0.9614

JOB |

Energies

Energy Value Units
SCF Done: -647.811303279 Eh
Zero-point correction 0.236166 Eh
Thermal correction to Energy 0.251213 Eh
Thermal correction to Enthalpy 0.252157 Eh
Thermal correction to Gibbs Free Energy 0.194207 Eh
Sum of electronic and zero-point Energies -647.575138 Eh
Sum of electronic and thermal Energies -647.560090 Eh
Sum of electronic and thermal Enthalpies -647.559146 Eh
Sum of electronic and thermal Free Energies -647.617096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6910 2.6143 -1.0256 2.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7758 -72.6331 -72.8233 7.1046 10.3073 0.9324

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