GENERAL INFO

Title: 000105067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -703.772484002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4381 -0.3891 2.4615 2.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6940 -113.9255 -83.7075 0.1473 13.6616 -10.0727

JOB |

Energies

Energy Value Units
SCF Done: -703.772438352 Eh
Zero-point correction 0.242530 Eh
Thermal correction to Energy 0.258484 Eh
Thermal correction to Enthalpy 0.259429 Eh
Thermal correction to Gibbs Free Energy 0.196726 Eh
Sum of electronic and zero-point Energies -703.529908 Eh
Sum of electronic and thermal Energies -703.513954 Eh
Sum of electronic and thermal Enthalpies -703.513010 Eh
Sum of electronic and thermal Free Energies -703.575712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3495 0.0236 2.5059 2.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7948 -105.3626 -83.7452 -12.3568 5.5661 -15.0244

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