GENERAL INFO

Title: 000246988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O2
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: -493.942088209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7547 4.1013 -1.3000 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0112 -57.3486 -58.8892 8.9078 -3.4381 -3.3121

JOB |

Energies

Energy Value Units
SCF Done: -493.942089882 Eh
Zero-point correction 0.160152 Eh
Thermal correction to Energy 0.170646 Eh
Thermal correction to Enthalpy 0.171590 Eh
Thermal correction to Gibbs Free Energy 0.123859 Eh
Sum of electronic and zero-point Energies -493.781938 Eh
Sum of electronic and thermal Energies -493.771444 Eh
Sum of electronic and thermal Enthalpies -493.770500 Eh
Sum of electronic and thermal Free Energies -493.818231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6623 -4.1676 1.2072 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3003 -58.1249 -58.9577 -8.9407 3.1418 -3.2074

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