GENERAL INFO

Title: 000127543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -514.470779642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1068 -0.2672 -0.7063 5.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9186 -62.5021 -68.1874 -0.6062 -5.9657 -0.0814

JOB |

Energies

Energy Value Units
SCF Done: -514.470718230 Eh
Zero-point correction 0.222666 Eh
Thermal correction to Energy 0.234421 Eh
Thermal correction to Enthalpy 0.235365 Eh
Thermal correction to Gibbs Free Energy 0.185612 Eh
Sum of electronic and zero-point Energies -514.248052 Eh
Sum of electronic and thermal Energies -514.236297 Eh
Sum of electronic and thermal Enthalpies -514.235353 Eh
Sum of electronic and thermal Free Energies -514.285106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1322 0.1744 0.5310 5.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2186 -62.5651 -67.7673 -1.3679 -5.3425 -0.4228

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