GENERAL INFO

Title: 000073539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43726
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: -531.069227793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 -1.8985 1.1623 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2377 -73.0240 -58.3863 6.0768 -2.4096 0.3916

JOB |

Energies

Energy Value Units
SCF Done: -531.069224755 Eh
Zero-point correction 0.158649 Eh
Thermal correction to Energy 0.169895 Eh
Thermal correction to Enthalpy 0.170839 Eh
Thermal correction to Gibbs Free Energy 0.121976 Eh
Sum of electronic and zero-point Energies -530.910576 Eh
Sum of electronic and thermal Energies -530.899330 Eh
Sum of electronic and thermal Enthalpies -530.898386 Eh
Sum of electronic and thermal Free Energies -530.947249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0184 -1.9986 1.1453 3.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8641 -72.5558 -58.4162 7.1170 -2.3185 0.2128

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