GENERAL INFO

Title: 000096156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 3
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: -531.001334781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1561 4.3451 1.2938 4.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9921 -64.4206 -65.2030 -0.4583 -0.2133 -2.7514

JOB |

Energies

Energy Value Units
SCF Done: -531.001329331 Eh
Zero-point correction 0.156199 Eh
Thermal correction to Energy 0.167518 Eh
Thermal correction to Enthalpy 0.168462 Eh
Thermal correction to Gibbs Free Energy 0.117775 Eh
Sum of electronic and zero-point Energies -530.845131 Eh
Sum of electronic and thermal Energies -530.833811 Eh
Sum of electronic and thermal Enthalpies -530.832867 Eh
Sum of electronic and thermal Free Energies -530.883554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0956 -4.1285 -1.5271 4.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6296 -67.0312 -62.6668 3.3056 0.1392 0.6462

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