GENERAL INFO

Title: 000040636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 3
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: -648.753009230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 2.5499 -5.3938 5.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1970 -76.1212 -88.6141 -3.0013 0.5202 5.3651

JOB |

Energies

Energy Value Units
SCF Done: -648.752982234 Eh
Zero-point correction 0.238686 Eh
Thermal correction to Energy 0.255132 Eh
Thermal correction to Enthalpy 0.256076 Eh
Thermal correction to Gibbs Free Energy 0.190864 Eh
Sum of electronic and zero-point Energies -648.514296 Eh
Sum of electronic and thermal Energies -648.497850 Eh
Sum of electronic and thermal Enthalpies -648.496906 Eh
Sum of electronic and thermal Free Energies -648.562118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7904 2.9639 -5.1460 5.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7427 -78.4248 -88.6526 -1.4911 -2.6970 6.1765

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