GENERAL INFO

Title: 000076046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 1
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: -553.763948816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3293 -0.8869 -5.2080 5.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6695 -68.3230 -78.5531 0.2089 11.0664 0.0842

JOB |

Energies

Energy Value Units
SCF Done: -553.763890007 Eh
Zero-point correction 0.251399 Eh
Thermal correction to Energy 0.264819 Eh
Thermal correction to Enthalpy 0.265763 Eh
Thermal correction to Gibbs Free Energy 0.210539 Eh
Sum of electronic and zero-point Energies -553.512491 Eh
Sum of electronic and thermal Energies -553.499071 Eh
Sum of electronic and thermal Enthalpies -553.498127 Eh
Sum of electronic and thermal Free Energies -553.553351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 1.3307 -5.1382 5.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3175 -68.3176 -79.5481 1.1652 -11.1084 0.7538

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