GENERAL INFO

Title: 000103321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -589.661400212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9736 -3.2498 -0.9394 3.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9803 -70.2857 -74.0212 -5.6828 0.9579 0.7419

JOB |

Energies

Energy Value Units
SCF Done: -589.661396088 Eh
Zero-point correction 0.224482 Eh
Thermal correction to Energy 0.239451 Eh
Thermal correction to Enthalpy 0.240395 Eh
Thermal correction to Gibbs Free Energy 0.181715 Eh
Sum of electronic and zero-point Energies -589.436914 Eh
Sum of electronic and thermal Energies -589.421946 Eh
Sum of electronic and thermal Enthalpies -589.421001 Eh
Sum of electronic and thermal Free Energies -589.479681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8167 -3.4336 0.5019 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7764 -70.8295 -74.0290 5.4602 2.0372 -0.2319

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