GENERAL INFO

Title: 000297441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O
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: -418.773947181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2541 -1.0550 -0.1900 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9257 -59.1920 -52.3967 1.1663 2.3519 -1.1304

JOB |

Energies

Energy Value Units
SCF Done: -418.773969812 Eh
Zero-point correction 0.156378 Eh
Thermal correction to Energy 0.165917 Eh
Thermal correction to Enthalpy 0.166862 Eh
Thermal correction to Gibbs Free Energy 0.119876 Eh
Sum of electronic and zero-point Energies -418.617592 Eh
Sum of electronic and thermal Energies -418.608052 Eh
Sum of electronic and thermal Enthalpies -418.607108 Eh
Sum of electronic and thermal Free Energies -418.654093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2778 -1.0617 0.0970 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9684 -59.3021 -52.3373 2.1597 1.8178 0.7274

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