GENERAL INFO

Title: 000111738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -477.600517006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 0.8482 -1.2002 1.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4972 -58.3253 -65.9302 3.6575 -7.4256 0.4740

JOB |

Energies

Energy Value Units
SCF Done: -477.600497934 Eh
Zero-point correction 0.238883 Eh
Thermal correction to Energy 0.252530 Eh
Thermal correction to Enthalpy 0.253474 Eh
Thermal correction to Gibbs Free Energy 0.196864 Eh
Sum of electronic and zero-point Energies -477.361614 Eh
Sum of electronic and thermal Energies -477.347968 Eh
Sum of electronic and thermal Enthalpies -477.347024 Eh
Sum of electronic and thermal Free Energies -477.403634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1500 0.7089 1.2864 1.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5056 -58.5267 -65.8871 -2.7650 -8.0040 0.0357

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