GENERAL INFO

Title: 000287568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184767
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: -493.991667079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5497 -2.0098 1.4769 2.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5605 -59.1515 -53.2868 4.9844 8.6389 -7.3984

JOB |

Energies

Energy Value Units
SCF Done: -493.991596863 Eh
Zero-point correction 0.162557 Eh
Thermal correction to Energy 0.172504 Eh
Thermal correction to Enthalpy 0.173448 Eh
Thermal correction to Gibbs Free Energy 0.127134 Eh
Sum of electronic and zero-point Energies -493.829040 Eh
Sum of electronic and thermal Energies -493.819093 Eh
Sum of electronic and thermal Enthalpies -493.818149 Eh
Sum of electronic and thermal Free Energies -493.864463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6665 -2.3849 -0.3970 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8911 -51.0921 -60.2530 0.4421 10.2559 6.1311

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