GENERAL INFO

Title: 000100393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81574
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: -531.076863728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7290 -3.5079 2.1273 4.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2859 -49.5526 -63.8021 -1.8583 5.2910 4.6659

JOB |

Energies

Energy Value Units
SCF Done: -531.076863865 Eh
Zero-point correction 0.158839 Eh
Thermal correction to Energy 0.170548 Eh
Thermal correction to Enthalpy 0.171492 Eh
Thermal correction to Gibbs Free Energy 0.120166 Eh
Sum of electronic and zero-point Energies -530.918025 Eh
Sum of electronic and thermal Energies -530.906316 Eh
Sum of electronic and thermal Enthalpies -530.905372 Eh
Sum of electronic and thermal Free Energies -530.956698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5084 3.5339 -2.3450 4.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8313 -49.2353 -64.5019 1.0795 -5.2805 4.2528

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