GENERAL INFO

Title: 000043659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28148
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: -531.005184847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1643 0.4744 0.7610 5.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8155 -59.7046 -57.7171 4.5617 5.1445 -1.8846

JOB |

Energies

Energy Value Units
SCF Done: -531.005198901 Eh
Zero-point correction 0.157187 Eh
Thermal correction to Energy 0.168650 Eh
Thermal correction to Enthalpy 0.169594 Eh
Thermal correction to Gibbs Free Energy 0.117801 Eh
Sum of electronic and zero-point Energies -530.848012 Eh
Sum of electronic and thermal Energies -530.836549 Eh
Sum of electronic and thermal Enthalpies -530.835605 Eh
Sum of electronic and thermal Free Energies -530.887398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1675 0.6242 0.6171 5.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4660 -60.4245 -56.8022 5.8549 2.9587 -1.3594

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