GENERAL INFO

Title: 000150750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.839834450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5328 0.8352 -0.5891 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3749 -56.7737 -52.0149 18.4681 -2.3848 1.1960

JOB |

Energies

Energy Value Units
SCF Done: -455.839826890 Eh
Zero-point correction 0.150870 Eh
Thermal correction to Energy 0.161992 Eh
Thermal correction to Enthalpy 0.162936 Eh
Thermal correction to Gibbs Free Energy 0.112268 Eh
Sum of electronic and zero-point Energies -455.688957 Eh
Sum of electronic and thermal Energies -455.677835 Eh
Sum of electronic and thermal Enthalpies -455.676891 Eh
Sum of electronic and thermal Free Energies -455.727559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 0.9708 0.4309 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6064 -58.7451 -51.6966 -18.8598 0.4819 0.1575

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