GENERAL INFO

Title: 000228439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O3
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: -742.147859418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8052 1.5120 7.2271 7.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0659 -81.5832 -98.9286 -2.7180 11.1552 -0.3730

JOB |

Energies

Energy Value Units
SCF Done: -742.147823870 Eh
Zero-point correction 0.261848 Eh
Thermal correction to Energy 0.280216 Eh
Thermal correction to Enthalpy 0.281161 Eh
Thermal correction to Gibbs Free Energy 0.212633 Eh
Sum of electronic and zero-point Energies -741.885976 Eh
Sum of electronic and thermal Energies -741.867607 Eh
Sum of electronic and thermal Enthalpies -741.866663 Eh
Sum of electronic and thermal Free Energies -741.935190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1471 -0.8394 7.4672 7.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7989 -80.5185 -97.1832 -4.0030 -12.9026 1.4225

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