GENERAL INFO

Title: 000056234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -704.254000412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2885 -4.6717 -1.9643 5.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3865 -74.3648 -83.5379 6.0670 4.0925 -11.3239

JOB |

Energies

Energy Value Units
SCF Done: -704.254007506 Eh
Zero-point correction 0.258642 Eh
Thermal correction to Energy 0.274150 Eh
Thermal correction to Enthalpy 0.275095 Eh
Thermal correction to Gibbs Free Energy 0.213710 Eh
Sum of electronic and zero-point Energies -703.995365 Eh
Sum of electronic and thermal Energies -703.979857 Eh
Sum of electronic and thermal Enthalpies -703.978913 Eh
Sum of electronic and thermal Free Energies -704.040297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5554 -4.2819 -2.3295 5.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7304 -73.2216 -85.4677 1.0794 2.4509 -10.8494

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