GENERAL INFO

Title: 000097048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62047
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: -531.085259438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6619 0.5412 -0.5219 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7912 -63.1493 -58.6301 -1.6874 -3.9219 3.1306

JOB |

Energies

Energy Value Units
SCF Done: -531.085255233 Eh
Zero-point correction 0.159552 Eh
Thermal correction to Energy 0.171039 Eh
Thermal correction to Enthalpy 0.171983 Eh
Thermal correction to Gibbs Free Energy 0.119915 Eh
Sum of electronic and zero-point Energies -530.925703 Eh
Sum of electronic and thermal Energies -530.914216 Eh
Sum of electronic and thermal Enthalpies -530.913272 Eh
Sum of electronic and thermal Free Energies -530.965340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6444 -0.5579 0.6214 3.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1168 -63.8677 -58.3679 1.2634 4.3103 2.4225

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