GENERAL INFO

Title: 000278421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3O
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: -553.791438655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 -5.2006 -3.4399 6.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5112 -76.0294 -76.0022 13.2755 12.7772 -0.8919

JOB |

Energies

Energy Value Units
SCF Done: -553.791495202 Eh
Zero-point correction 0.248475 Eh
Thermal correction to Energy 0.263862 Eh
Thermal correction to Enthalpy 0.264807 Eh
Thermal correction to Gibbs Free Energy 0.203859 Eh
Sum of electronic and zero-point Energies -553.543021 Eh
Sum of electronic and thermal Energies -553.527633 Eh
Sum of electronic and thermal Enthalpies -553.526689 Eh
Sum of electronic and thermal Free Energies -553.587636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0734 5.9008 -2.0146 6.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4591 -77.1805 -75.2932 16.2396 -9.2943 0.6579

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