GENERAL INFO

Title: 000154636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 O 2
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: -456.979966593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5743 -2.5855 0.9976 3.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7427 -60.3655 -54.5669 7.1152 0.2425 2.8465

JOB |

Energies

Energy Value Units
SCF Done: -456.979967245 Eh
Zero-point correction 0.172426 Eh
Thermal correction to Energy 0.183616 Eh
Thermal correction to Enthalpy 0.184560 Eh
Thermal correction to Gibbs Free Energy 0.136074 Eh
Sum of electronic and zero-point Energies -456.807541 Eh
Sum of electronic and thermal Energies -456.796351 Eh
Sum of electronic and thermal Enthalpies -456.795407 Eh
Sum of electronic and thermal Free Energies -456.843893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4063 -2.5395 1.4380 3.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8359 -59.9230 -55.8388 6.0846 -1.0056 3.6772

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