GENERAL INFO

Title: 000198893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -666.064124432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4295 4.1380 -0.1887 5.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1806 -78.7187 -67.2605 6.0307 2.4414 -5.3878

JOB |

Energies

Energy Value Units
SCF Done: -666.064148235 Eh
Zero-point correction 0.250769 Eh
Thermal correction to Energy 0.264172 Eh
Thermal correction to Enthalpy 0.265117 Eh
Thermal correction to Gibbs Free Energy 0.210443 Eh
Sum of electronic and zero-point Energies -665.813379 Eh
Sum of electronic and thermal Energies -665.799976 Eh
Sum of electronic and thermal Enthalpies -665.799032 Eh
Sum of electronic and thermal Free Energies -665.853705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4886 5.6985 1.5827 6.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2143 -71.4904 -67.9044 7.1624 3.3761 -3.9775

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