GENERAL INFO

Title: 000107766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84755
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: -569.057219793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 3.9289 -3.4987 5.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2452 -62.8763 -68.4191 11.2603 3.1493 4.5866

JOB |

Energies

Energy Value Units
SCF Done: -569.057225813 Eh
Zero-point correction 0.163752 Eh
Thermal correction to Energy 0.175140 Eh
Thermal correction to Enthalpy 0.176085 Eh
Thermal correction to Gibbs Free Energy 0.124719 Eh
Sum of electronic and zero-point Energies -568.893473 Eh
Sum of electronic and thermal Energies -568.882085 Eh
Sum of electronic and thermal Enthalpies -568.881141 Eh
Sum of electronic and thermal Free Energies -568.932507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4959 -4.8145 -2.1321 5.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8753 -71.0345 -65.7986 9.1567 -6.9034 -1.7227

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