GENERAL INFO

Title: 000006661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -380.779204189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.5361 -0.0002 4.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7013 -53.1216 -48.9574 -0.0005 -0.3495 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -380.779204126 Eh
Zero-point correction 0.151890 Eh
Thermal correction to Energy 0.160535 Eh
Thermal correction to Enthalpy 0.161479 Eh
Thermal correction to Gibbs Free Energy 0.118779 Eh
Sum of electronic and zero-point Energies -380.627315 Eh
Sum of electronic and thermal Energies -380.618669 Eh
Sum of electronic and thermal Enthalpies -380.617725 Eh
Sum of electronic and thermal Free Energies -380.660425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -4.5361 0.0005 4.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7221 -53.5554 -48.9369 0.0002 -0.5392 -0.0002

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