GENERAL INFO

Title: 000084763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -590.872771602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0782 -1.1196 -0.8887 1.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8940 -66.7885 -71.0439 -1.2066 -8.6189 3.3408

JOB |

Energies

Energy Value Units
SCF Done: -590.872827371 Eh
Zero-point correction 0.248889 Eh
Thermal correction to Energy 0.263913 Eh
Thermal correction to Enthalpy 0.264857 Eh
Thermal correction to Gibbs Free Energy 0.206401 Eh
Sum of electronic and zero-point Energies -590.623939 Eh
Sum of electronic and thermal Energies -590.608914 Eh
Sum of electronic and thermal Enthalpies -590.607970 Eh
Sum of electronic and thermal Free Energies -590.666426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3363 -0.6208 -1.0171 1.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4663 -66.7588 -71.0542 -0.4439 -6.5621 6.4888

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