GENERAL INFO

Title: 000239664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O
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: -456.874289306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0385 5.4859 -0.0002 5.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9068 -53.6772 -60.0317 -2.1933 0.0011 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -456.874279086 Eh
Zero-point correction 0.160995 Eh
Thermal correction to Energy 0.171523 Eh
Thermal correction to Enthalpy 0.172468 Eh
Thermal correction to Gibbs Free Energy 0.125001 Eh
Sum of electronic and zero-point Energies -456.713284 Eh
Sum of electronic and thermal Energies -456.702756 Eh
Sum of electronic and thermal Enthalpies -456.701812 Eh
Sum of electronic and thermal Free Energies -456.749278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9907 5.1120 0.0002 5.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3743 -56.4870 -60.0316 4.4530 0.0004 -0.0019

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