GENERAL INFO

Title: 000261872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O2
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: -455.910616342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7663 -0.4261 4.7312 6.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9130 -48.0702 -55.3376 0.5874 -3.1666 0.7420

JOB |

Energies

Energy Value Units
SCF Done: -455.910592173 Eh
Zero-point correction 0.152693 Eh
Thermal correction to Energy 0.163708 Eh
Thermal correction to Enthalpy 0.164652 Eh
Thermal correction to Gibbs Free Energy 0.115498 Eh
Sum of electronic and zero-point Energies -455.757899 Eh
Sum of electronic and thermal Energies -455.746884 Eh
Sum of electronic and thermal Enthalpies -455.745940 Eh
Sum of electronic and thermal Free Energies -455.795094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0054 0.2091 -4.5453 6.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7207 -48.0315 -56.2783 -0.7282 -3.1452 -0.0541

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