GENERAL INFO

Title: 000027987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -382.334579515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8874 -3.8191 -1.6147 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4148 -41.5120 -43.3195 -7.2337 -3.5282 0.1923

JOB |

Energies

Energy Value Units
SCF Done: -382.334605498 Eh
Zero-point correction 0.187286 Eh
Thermal correction to Energy 0.196911 Eh
Thermal correction to Enthalpy 0.197855 Eh
Thermal correction to Gibbs Free Energy 0.153292 Eh
Sum of electronic and zero-point Energies -382.147319 Eh
Sum of electronic and thermal Energies -382.137694 Eh
Sum of electronic and thermal Enthalpies -382.136750 Eh
Sum of electronic and thermal Free Energies -382.181314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4911 4.2340 -0.0025 4.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0611 -42.3531 -43.1233 -7.5655 -0.0092 -0.0127

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