GENERAL INFO

Title: 000094762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61538
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: -455.810266640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0028 0.1478 0.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4899 -50.8082 -54.8427 -4.4808 0.1140 -0.0959

JOB |

Energies

Energy Value Units
SCF Done: -455.810267865 Eh
Zero-point correction 0.150311 Eh
Thermal correction to Energy 0.161587 Eh
Thermal correction to Enthalpy 0.162531 Eh
Thermal correction to Gibbs Free Energy 0.112173 Eh
Sum of electronic and zero-point Energies -455.659957 Eh
Sum of electronic and thermal Energies -455.648681 Eh
Sum of electronic and thermal Enthalpies -455.647737 Eh
Sum of electronic and thermal Free Energies -455.698095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0004 -0.1478 0.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5161 -50.7797 -54.8673 4.4888 -0.0013 0.0035

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