GENERAL INFO

Title: 000075088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49325
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: -455.918405595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 -3.7683 -0.4255 3.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5575 -47.3686 -54.2396 -9.9861 -2.0017 -0.3906

JOB |

Energies

Energy Value Units
SCF Done: -455.918372369 Eh
Zero-point correction 0.157917 Eh
Thermal correction to Energy 0.166762 Eh
Thermal correction to Enthalpy 0.167707 Eh
Thermal correction to Gibbs Free Energy 0.123844 Eh
Sum of electronic and zero-point Energies -455.760455 Eh
Sum of electronic and thermal Energies -455.751610 Eh
Sum of electronic and thermal Enthalpies -455.750666 Eh
Sum of electronic and thermal Free Energies -455.794528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 3.7846 0.3895 3.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7690 -48.4213 -54.2138 10.6592 1.8800 -0.4699

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