GENERAL INFO

Title: 000000738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2353
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: -531.087968236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6271 1.3631 -2.5045 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8133 -60.0236 -59.6411 2.8630 -14.3342 -1.5455

JOB |

Energies

Energy Value Units
SCF Done: -531.087993228 Eh
Zero-point correction 0.159581 Eh
Thermal correction to Energy 0.171047 Eh
Thermal correction to Enthalpy 0.171991 Eh
Thermal correction to Gibbs Free Energy 0.120570 Eh
Sum of electronic and zero-point Energies -530.928413 Eh
Sum of electronic and thermal Energies -530.916946 Eh
Sum of electronic and thermal Enthalpies -530.916002 Eh
Sum of electronic and thermal Free Energies -530.967424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3756 2.5911 1.2919 2.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8998 -58.8888 -63.4483 -10.2465 -8.6689 -0.9807

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