GENERAL INFO

Title: 000020614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -569.059681617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7506 3.5265 2.1802 4.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9499 -73.2765 -67.5703 -0.5535 -3.8238 0.3917

JOB |

Energies

Energy Value Units
SCF Done: -569.059750036 Eh
Zero-point correction 0.165290 Eh
Thermal correction to Energy 0.175765 Eh
Thermal correction to Enthalpy 0.176710 Eh
Thermal correction to Gibbs Free Energy 0.128660 Eh
Sum of electronic and zero-point Energies -568.894460 Eh
Sum of electronic and thermal Energies -568.883985 Eh
Sum of electronic and thermal Enthalpies -568.883040 Eh
Sum of electronic and thermal Free Energies -568.931090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4928 -3.5429 2.4474 4.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8071 -74.0291 -67.6957 0.4192 3.5067 0.3686

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