GENERAL INFO

Title: 000134102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -666.997067845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6254 -3.9980 -1.9400 5.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3660 -91.0263 -79.7703 -8.9008 6.5030 -2.2907

JOB |

Energies

Energy Value Units
SCF Done: -666.997060352 Eh
Zero-point correction 0.266325 Eh
Thermal correction to Energy 0.279614 Eh
Thermal correction to Enthalpy 0.280559 Eh
Thermal correction to Gibbs Free Energy 0.225446 Eh
Sum of electronic and zero-point Energies -666.730735 Eh
Sum of electronic and thermal Energies -666.717446 Eh
Sum of electronic and thermal Enthalpies -666.716502 Eh
Sum of electronic and thermal Free Energies -666.771615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 -4.3565 -0.7413 5.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0997 -91.7155 -79.4268 -6.6441 8.6699 1.2908

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