GENERAL INFO

Title: 000082191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52423
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: -380.758250067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5286 -1.6066 0.0618 4.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3872 -43.1230 -49.4236 -4.4757 -5.0086 -0.6425

JOB |

Energies

Energy Value Units
SCF Done: -380.758244291 Eh
Zero-point correction 0.153694 Eh
Thermal correction to Energy 0.161173 Eh
Thermal correction to Enthalpy 0.162117 Eh
Thermal correction to Gibbs Free Energy 0.121816 Eh
Sum of electronic and zero-point Energies -380.604551 Eh
Sum of electronic and thermal Energies -380.597071 Eh
Sum of electronic and thermal Enthalpies -380.596127 Eh
Sum of electronic and thermal Free Energies -380.636428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5607 1.5059 -0.1580 4.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2647 -42.9257 -49.2503 4.2516 4.6324 -0.4675

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