GENERAL INFO

Title: 000052159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34088
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: -380.735513003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 -3.1465 0.8879 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3828 -50.4678 -49.1784 -6.1746 -0.0678 -0.3525

JOB |

Energies

Energy Value Units
SCF Done: -380.735510954 Eh
Zero-point correction 0.149665 Eh
Thermal correction to Energy 0.159013 Eh
Thermal correction to Enthalpy 0.159958 Eh
Thermal correction to Gibbs Free Energy 0.113965 Eh
Sum of electronic and zero-point Energies -380.585846 Eh
Sum of electronic and thermal Energies -380.576498 Eh
Sum of electronic and thermal Enthalpies -380.575553 Eh
Sum of electronic and thermal Free Energies -380.621546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9513 -3.2353 0.2286 3.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6827 -49.7982 -49.3165 -6.1522 -1.4753 -0.8759

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