GENERAL INFO

Title: 000174509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 2 O 1
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: -383.107718164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2513 1.7247 -1.5810 2.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2169 -51.7842 -50.5321 -7.2034 -3.7995 0.5380

JOB |

Energies

Energy Value Units
SCF Done: -383.107715052 Eh
Zero-point correction 0.194880 Eh
Thermal correction to Energy 0.205848 Eh
Thermal correction to Enthalpy 0.206792 Eh
Thermal correction to Gibbs Free Energy 0.157708 Eh
Sum of electronic and zero-point Energies -382.912835 Eh
Sum of electronic and thermal Energies -382.901868 Eh
Sum of electronic and thermal Enthalpies -382.900923 Eh
Sum of electronic and thermal Free Energies -382.950007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 1.6918 -1.6144 2.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1990 -51.8057 -50.7416 -7.2853 -3.6236 0.6423

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